tert-butyl N-[(1S,3S)-3-[[(2-phenylacetyl)amino]carbamoyl]cyclopentyl]carbamate

C19H27N3O4 — CID 59028706

IUPACtert-butyl N-[(1S,3S)-3-[[(2-phenylacetyl)amino]carbamoyl]cyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CC[C@H](C(=O)NNC(=O)Cc2ccccc2)C1
InChIInChI=1S/C19H27N3O4/c1-19(2,3)26-18(25)20-15-10-9-14(12-15)17(24)22-21-16(23)11-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3,(H,20,25)(H,21,23)(H,22,24)/t14-,15-/m0/s1
InChIKeyFTEMXCBGPFOQQX-GJZGRUSLSA-N
MW361.44 g/mol
LogP2.07
Rot. Bonds4

About tert-butyl N-[(1S,3S)-3-[[(2-phenylacetyl)amino]carbamoyl]cyclopentyl]carbamate

tert-butyl N-[(1S,3S)-3-[[(2-phenylacetyl)amino]carbamoyl]cyclopentyl]carbamate (PubChem CID 59028706) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is tert-butyl N-[(1S,3S)-3-[[(2-phenylacetyl)amino]carbamoyl]cyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,3S)-3-[[(2-phenylacetyl)amino]carbamoyl]cyclopentyl]carbamate
PubChem CID59028706
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Nametert-butyl N-[(1S,3S)-3-[[(2-phenylacetyl)amino]carbamoyl]cyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CC[C@H](C(=O)NNC(=O)Cc2ccccc2)C1
InChIInChI=1S/C19H27N3O4/c1-19(2,3)26-18(25)20-15-10-9-14(12-15)17(24)22-21-16(23)11-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3,(H,20,25)(H,21,23)(H,22,24)/t14-,15-/m0/s1
InChIKeyFTEMXCBGPFOQQX-GJZGRUSLSA-N
XLogP2.07
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]-3-phenylpropanoate
CID 54143989
benzyl (2S,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 118115737
methyl (3R)-3-(dibenzylamino)cyclopentane-1-carboxylate;(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
CID 159448743
tert-butyl N-[3-(ethylcarbamoyl)cyclopentyl]carbamate
CID 123825419
benzyl N-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]ethyl]carbamate
CID 177028190
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 14555478
(3R,5S)-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]-1-phenylmethoxycarbonylpyrrolidine-3-sulfonic acid
CID 140895512
benzyl N-[(1S,2R,4R)-2-formyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 89152374
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 23397565
benzyl N-[(1R,3S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopentyl]carbamate
CID 20729715
tert-butyl N-[(3R)-1-benzylpyrrolidin-3-yl]carbamate
CID 10286119
[[(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]amino]carbamic acid
CID 150881139

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,3S)-3-[[(2-phenylacetyl)amino]carbamoyl]cyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,3S)-3-[[(2-phenylacetyl)amino]carbamoyl]cyclopentyl]carbamate (CID 59028706) is tert-butyl N-[(1S,3S)-3-[[(2-phenylacetyl)amino]carbamoyl]cyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,3S)-3-[[(2-phenylacetyl)amino]carbamoyl]cyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,3S)-3-[[(2-phenylacetyl)amino]carbamoyl]cyclopentyl]carbamate is CC(C)(C)OC(=O)N[C@H]1CC[C@H](C(=O)NNC(=O)Cc2ccccc2)C1.
What is the InChIKey of tert-butyl N-[(1S,3S)-3-[[(2-phenylacetyl)amino]carbamoyl]cyclopentyl]carbamate?
The InChIKey is FTEMXCBGPFOQQX-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-19(2,3)26-18(25)20-15-10-9-14(12-15)17(24)22-21-16(23)11-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3,(H,20,25)(H,21,23)(H,22,24)/t14-,15-/m0/s1.
What are the key properties of tert-butyl N-[(1S,3S)-3-[[(2-phenylacetyl)amino]carbamoyl]cyclopentyl]carbamate?
tert-butyl N-[(1S,3S)-3-[[(2-phenylacetyl)amino]carbamoyl]cyclopentyl]carbamate has a molecular weight of 361.44 g/mol, XLogP of 2.07, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,3S)-3-[[(2-phenylacetyl)amino]carbamoyl]cyclopentyl]carbamate is sourced from PubChem (CID 59028706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).