tert-butyl N-[(1-formylcyclopropyl)methyl]-N-[(1S)-2-phenylcyclopropyl]carbamate;tert-butyl N-[(1S)-2-phenylcyclopropyl]-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]carbamate;(1S)-2-phenyl-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]cyclopropan-1-amine

C60H85N5O5 — CID 159521301

IUPACtert-butyl N-[(1-formylcyclopropyl)methyl]-N-[(1S)-2-phenylcyclopropyl]carbamate;tert-butyl N-[(1S)-2-phenylcyclopropyl]-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]carbamate;(1S)-2-phenyl-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]cyclopropan-1-amine
SMILESCC(C)(C)OC(=O)N(CC1(C=O)CC1)[C@H]1CC1c1ccccc1.CC(C)(C)OC(=O)N(CC1(CN2CCCC2)CC1)[C@H]1CC1c1ccccc1.c1ccc(C2C[C@@H]2NCC2(CN3CCCC3)CC2)cc1
InChIInChI=1S/C23H34N2O2.C19H25NO3.C18H26N2/c1-22(2,3)27-21(26)25(20-15-19(20)18-9-5-4-6-10-18)17-23(11-12-23)16-24-13-7-8-14-24;1-18(2,3)23-17(22)20(12-19(13-21)9-10-19)16-11-15(16)14-7-5-4-6-8-14;1-2-6-15(7-3-1)16-12-17(16)19-13-18(8-9-18)14-20-10-4-5-11-20/h4-6,9-10,19-20H,7-8,11-17H2,1-3H3;4-8,13,15-16H,9-12H2,1-3H3;1-3,6-7,16-17,19H,4-5,8-14H2/t19?,20-;15?,16-;16?,17-/m000/s1
InChIKeyMBVIZUIGCASCIY-YBNREJOXSA-N
MW956.37 g/mol
LogP11.42
Rot. Bonds17

About tert-butyl N-[(1-formylcyclopropyl)methyl]-N-[(1S)-2-phenylcyclopropyl]carbamate;tert-butyl N-[(1S)-2-phenylcyclopropyl]-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]carbamate;(1S)-2-phenyl-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]cyclopropan-1-amine

tert-butyl N-[(1-formylcyclopropyl)methyl]-N-[(1S)-2-phenylcyclopropyl]carbamate;tert-butyl N-[(1S)-2-phenylcyclopropyl]-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]carbamate;(1S)-2-phenyl-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]cyclopropan-1-amine (PubChem CID 159521301) has the molecular formula C60H85N5O5 and a molecular weight of 956.37 g/mol. Its IUPAC name is tert-butyl N-[(1-formylcyclopropyl)methyl]-N-[(1S)-2-phenylcyclopropyl]carbamate;tert-butyl N-[(1S)-2-phenylcyclopropyl]-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]carbamate;(1S)-2-phenyl-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]cyclopropan-1-amine.

Molecular Properties

Compound Nametert-butyl N-[(1-formylcyclopropyl)methyl]-N-[(1S)-2-phenylcyclopropyl]carbamate;tert-butyl N-[(1S)-2-phenylcyclopropyl]-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]carbamate;(1S)-2-phenyl-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]cyclopropan-1-amine
PubChem CID159521301
Molecular FormulaC60H85N5O5
Molecular Weight956.37 g/mol
Exact Mass955.66
IUPAC Nametert-butyl N-[(1-formylcyclopropyl)methyl]-N-[(1S)-2-phenylcyclopropyl]carbamate;tert-butyl N-[(1S)-2-phenylcyclopropyl]-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]carbamate;(1S)-2-phenyl-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]cyclopropan-1-amine
SMILESCC(C)(C)OC(=O)N(CC1(C=O)CC1)[C@H]1CC1c1ccccc1.CC(C)(C)OC(=O)N(CC1(CN2CCCC2)CC1)[C@H]1CC1c1ccccc1.c1ccc(C2C[C@@H]2NCC2(CN3CCCC3)CC2)cc1
InChIInChI=1S/C23H34N2O2.C19H25NO3.C18H26N2/c1-22(2,3)27-21(26)25(20-15-19(20)18-9-5-4-6-10-18)17-23(11-12-23)16-24-13-7-8-14-24;1-18(2,3)23-17(22)20(12-19(13-21)9-10-19)16-11-15(16)14-7-5-4-6-8-14;1-2-6-15(7-3-1)16-12-17(16)19-13-18(8-9-18)14-20-10-4-5-11-20/h4-6,9-10,19-20H,7-8,11-17H2,1-3H3;4-8,13,15-16H,9-12H2,1-3H3;1-3,6-7,16-17,19H,4-5,8-14H2/t19?,20-;15?,16-;16?,17-/m000/s1
InChIKeyMBVIZUIGCASCIY-YBNREJOXSA-N
XLogP11.42
TPSA94.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500956.37
LogP ≤ 511.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze tert-butyl N-[(1-formylcyclopropyl)methyl]-N-[(1S)-2-phenylcyclopropyl]carbamate;tert-butyl N-[(1S)-2-phenylcyclopropyl]-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]carbamate;(1S)-2-phenyl-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]cyclopropan-1-amine with MolForge

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Related Compounds

(2S)-azetidine-2-carboxylic acid;tert-butyl N-[(1-formylcyclopropyl)methyl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate;(2S)-1-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]azetidine-2-carboxylic acid;(2S)-1-[[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]azetidine-2-carboxylic acid
CID 157461600
(3S)-1-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]pyrrolidine-3-carboxylic acid
CID 155633143
tert-butyl 3-[[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methylamino]methyl]pyrrolidine-1-carboxylate
CID 155266096
2-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylcyclopropyl)amino]methyl]cyclopropyl]methyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 155265773
(2S)-2-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methylamino]-3-phenylpropanoic acid
CID 155633155
tert-butyl N-[[1-(diethylaminomethyl)cyclopropyl]methyl]-N-[(1S)-2-phenylcyclopropyl]carbamate
CID 155265703
ethyl 2-[5-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetate
CID 155633138
1-[[1-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]piperidine-4-carboxylic acid
CID 155266125
4-methyl-1-[[1-[[[(2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]piperidine-4-carboxylic acid
CID 155265856
benzyl 1-[[4-(methoxymethyl)-4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylate;1-[[4-(methoxymethyl)-4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid
CID 160793956
tert-butyl 4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate
CID 118319880
tert-butyl 1-[[4-(cyclobutylmethoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate
CID 118290786

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1-formylcyclopropyl)methyl]-N-[(1S)-2-phenylcyclopropyl]carbamate;tert-butyl N-[(1S)-2-phenylcyclopropyl]-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]carbamate;(1S)-2-phenyl-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]cyclopropan-1-amine?
The IUPAC name of tert-butyl N-[(1-formylcyclopropyl)methyl]-N-[(1S)-2-phenylcyclopropyl]carbamate;tert-butyl N-[(1S)-2-phenylcyclopropyl]-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]carbamate;(1S)-2-phenyl-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]cyclopropan-1-amine (CID 159521301) is tert-butyl N-[(1-formylcyclopropyl)methyl]-N-[(1S)-2-phenylcyclopropyl]carbamate;tert-butyl N-[(1S)-2-phenylcyclopropyl]-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]carbamate;(1S)-2-phenyl-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]cyclopropan-1-amine.
What is the SMILES notation for tert-butyl N-[(1-formylcyclopropyl)methyl]-N-[(1S)-2-phenylcyclopropyl]carbamate;tert-butyl N-[(1S)-2-phenylcyclopropyl]-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]carbamate;(1S)-2-phenyl-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]cyclopropan-1-amine?
The canonical SMILES for tert-butyl N-[(1-formylcyclopropyl)methyl]-N-[(1S)-2-phenylcyclopropyl]carbamate;tert-butyl N-[(1S)-2-phenylcyclopropyl]-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]carbamate;(1S)-2-phenyl-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]cyclopropan-1-amine is CC(C)(C)OC(=O)N(CC1(C=O)CC1)[C@H]1CC1c1ccccc1.CC(C)(C)OC(=O)N(CC1(CN2CCCC2)CC1)[C@H]1CC1c1ccccc1.c1ccc(C2C[C@@H]2NCC2(CN3CCCC3)CC2)cc1.
What is the InChIKey of tert-butyl N-[(1-formylcyclopropyl)methyl]-N-[(1S)-2-phenylcyclopropyl]carbamate;tert-butyl N-[(1S)-2-phenylcyclopropyl]-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]carbamate;(1S)-2-phenyl-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]cyclopropan-1-amine?
The InChIKey is MBVIZUIGCASCIY-YBNREJOXSA-N. The full InChI is InChI=1S/C23H34N2O2.C19H25NO3.C18H26N2/c1-22(2,3)27-21(26)25(20-15-19(20)18-9-5-4-6-10-18)17-23(11-12-23)16-24-13-7-8-14-24;1-18(2,3)23-17(22)20(12-19(13-21)9-10-19)16-11-15(16)14-7-5-4-6-8-14;1-2-6-15(7-3-1)16-12-17(16)19-13-18(8-9-18)14-20-10-4-5-11-20/h4-6,9-10,19-20H,7-8,11-17H2,1-3H3;4-8,13,15-16H,9-12H2,1-3H3;1-3,6-7,16-17,19H,4-5,8-14H2/t19?,20-;15?,16-;16?,17-/m000/s1.
What are the key properties of tert-butyl N-[(1-formylcyclopropyl)methyl]-N-[(1S)-2-phenylcyclopropyl]carbamate;tert-butyl N-[(1S)-2-phenylcyclopropyl]-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]carbamate;(1S)-2-phenyl-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]cyclopropan-1-amine?
tert-butyl N-[(1-formylcyclopropyl)methyl]-N-[(1S)-2-phenylcyclopropyl]carbamate;tert-butyl N-[(1S)-2-phenylcyclopropyl]-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]carbamate;(1S)-2-phenyl-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]cyclopropan-1-amine has a molecular weight of 956.37 g/mol, XLogP of 11.42, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1-formylcyclopropyl)methyl]-N-[(1S)-2-phenylcyclopropyl]carbamate;tert-butyl N-[(1S)-2-phenylcyclopropyl]-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]carbamate;(1S)-2-phenyl-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]cyclopropan-1-amine is sourced from PubChem (CID 159521301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).