tert-butyl 3-[[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methylamino]methyl]pyrrolidine-1-carboxylate

C29H45N3O4 — CID 155266096

IUPACtert-butyl 3-[[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methylamino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNCC2(CN(C(=O)OC(C)(C)C)[C@H]3CC3c3ccccc3)CC2)C1
InChIInChI=1S/C29H45N3O4/c1-27(2,3)35-25(33)31-15-12-21(18-31)17-30-19-29(13-14-29)20-32(26(34)36-28(4,5)6)24-16-23(24)22-10-8-7-9-11-22/h7-11,21,23-24,30H,12-20H2,1-6H3/t21?,23?,24-/m0/s1
InChIKeyRCGIFVNTUXAMDD-HQNXYIODSA-N
MW499.70 g/mol
LogP5.41
Rot. Bonds8

About tert-butyl 3-[[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methylamino]methyl]pyrrolidine-1-carboxylate

tert-butyl 3-[[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methylamino]methyl]pyrrolidine-1-carboxylate (PubChem CID 155266096) has the molecular formula C29H45N3O4 and a molecular weight of 499.70 g/mol. Its IUPAC name is tert-butyl 3-[[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methylamino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methylamino]methyl]pyrrolidine-1-carboxylate
PubChem CID155266096
Molecular FormulaC29H45N3O4
Molecular Weight499.70 g/mol
Exact Mass499.34
IUPAC Nametert-butyl 3-[[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methylamino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNCC2(CN(C(=O)OC(C)(C)C)[C@H]3CC3c3ccccc3)CC2)C1
InChIInChI=1S/C29H45N3O4/c1-27(2,3)35-25(33)31-15-12-21(18-31)17-30-19-29(13-14-29)20-32(26(34)36-28(4,5)6)24-16-23(24)22-10-8-7-9-11-22/h7-11,21,23-24,30H,12-20H2,1-6H3/t21?,23?,24-/m0/s1
InChIKeyRCGIFVNTUXAMDD-HQNXYIODSA-N
XLogP5.41
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.70
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methylamino]methyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

(3S)-1-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]pyrrolidine-3-carboxylic acid
CID 155633143
tert-butyl 3-(anilinomethyl)pyrrolidine-1-carboxylate
CID 85223002
(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-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
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
tert-butyl 4-[[[(2R)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate
CID 138722566
tert-butyl 4-[[[(1S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate
CID 70810888
2-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylcyclopropyl)amino]methyl]cyclopropyl]methyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 155265773
tert-butyl (3R,4S)-3,4-diphenylpiperidine-1-carboxylate
CID 101207420
4-[[[2-(4-cyclopropylphenyl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylic acid
CID 175208090
tert-butyl 3-[(3-phenylprop-2-ynoylamino)methyl]pyrrolidine-1-carboxylate
CID 86788412
tert-butyl (3R)-3-[[(2-methyl-3-pyridinyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97351178

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methylamino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methylamino]methyl]pyrrolidine-1-carboxylate (CID 155266096) is tert-butyl 3-[[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methylamino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methylamino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methylamino]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNCC2(CN(C(=O)OC(C)(C)C)[C@H]3CC3c3ccccc3)CC2)C1.
What is the InChIKey of tert-butyl 3-[[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methylamino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is RCGIFVNTUXAMDD-HQNXYIODSA-N. The full InChI is InChI=1S/C29H45N3O4/c1-27(2,3)35-25(33)31-15-12-21(18-31)17-30-19-29(13-14-29)20-32(26(34)36-28(4,5)6)24-16-23(24)22-10-8-7-9-11-22/h7-11,21,23-24,30H,12-20H2,1-6H3/t21?,23?,24-/m0/s1.
What are the key properties of tert-butyl 3-[[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methylamino]methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methylamino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 499.70 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methylamino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 155266096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).