tert-butyl N-[(R)-[(1R)-1-cyano-2-oxocyclopentyl]-phenylmethyl]carbamate;tert-butyl N-[(S)-[(1S)-1-cyano-2-oxocyclopentyl]-phenylmethyl]carbamate

C36H44N4O6 — CID 139115237

IUPACtert-butyl N-[(R)-[(1R)-1-cyano-2-oxocyclopentyl]-phenylmethyl]carbamate;tert-butyl N-[(S)-[(1S)-1-cyano-2-oxocyclopentyl]-phenylmethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](c1ccccc1)[C@]1(C#N)CCCC1=O.CC(C)(C)OC(=O)N[C@H](c1ccccc1)[C@@]1(C#N)CCCC1=O
InChIInChI=1S/2C18H22N2O3/c2*1-17(2,3)23-16(22)20-15(13-8-5-4-6-9-13)18(12-19)11-7-10-14(18)21/h2*4-6,8-9,15H,7,10-11H2,1-3H3,(H,20,22)/t2*15-,18-/m10/s1
InChIKeyCDUIOEVUUFMMBD-HMFVPVPKSA-N
MW628.77 g/mol
LogP7.03
Rot. Bonds6

About tert-butyl N-[(R)-[(1R)-1-cyano-2-oxocyclopentyl]-phenylmethyl]carbamate;tert-butyl N-[(S)-[(1S)-1-cyano-2-oxocyclopentyl]-phenylmethyl]carbamate

tert-butyl N-[(R)-[(1R)-1-cyano-2-oxocyclopentyl]-phenylmethyl]carbamate;tert-butyl N-[(S)-[(1S)-1-cyano-2-oxocyclopentyl]-phenylmethyl]carbamate (PubChem CID 139115237) has the molecular formula C36H44N4O6 and a molecular weight of 628.77 g/mol. Its IUPAC name is tert-butyl N-[(R)-[(1R)-1-cyano-2-oxocyclopentyl]-phenylmethyl]carbamate;tert-butyl N-[(S)-[(1S)-1-cyano-2-oxocyclopentyl]-phenylmethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(R)-[(1R)-1-cyano-2-oxocyclopentyl]-phenylmethyl]carbamate;tert-butyl N-[(S)-[(1S)-1-cyano-2-oxocyclopentyl]-phenylmethyl]carbamate
PubChem CID139115237
Molecular FormulaC36H44N4O6
Molecular Weight628.77 g/mol
Exact Mass628.33
IUPAC Nametert-butyl N-[(R)-[(1R)-1-cyano-2-oxocyclopentyl]-phenylmethyl]carbamate;tert-butyl N-[(S)-[(1S)-1-cyano-2-oxocyclopentyl]-phenylmethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](c1ccccc1)[C@]1(C#N)CCCC1=O.CC(C)(C)OC(=O)N[C@H](c1ccccc1)[C@@]1(C#N)CCCC1=O
InChIInChI=1S/2C18H22N2O3/c2*1-17(2,3)23-16(22)20-15(13-8-5-4-6-9-13)18(12-19)11-7-10-14(18)21/h2*4-6,8-9,15H,7,10-11H2,1-3H3,(H,20,22)/t2*15-,18-/m10/s1
InChIKeyCDUIOEVUUFMMBD-HMFVPVPKSA-N
XLogP7.03
TPSA158.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.77
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(R)-[(1R)-1-cyano-2-oxocyclopentyl]-phenylmethyl]carbamate;tert-butyl N-[(S)-[(1S)-1-cyano-2-oxocyclopentyl]-phenylmethyl]carbamate with MolForge

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Related Compounds

ethyl (1R)-1-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxocyclohexane-1-carboxylate
CID 135063083
tert-butyl (1S)-1-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-[3-(trifluoromethyl)phenyl]methyl]-2-oxocyclopentane-1-carboxylate
CID 46855704
methyl (1R)-1-[(R)-(4-methoxyphenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxocyclopentane-1-carboxylate
CID 134835902
methyl (1R)-1-[(R)-(4-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxocyclopentane-1-carboxylate
CID 135064302
tert-butyl N-[(1R)-2,2-dicyano-1-phenylethyl]carbamate
CID 122398460
tert-butyl N-[(1R,2S)-2-cyano-1,2-diphenylpropyl]carbamate
CID 101158097
tert-butyl N-[(1R,2R)-1-hydroxy-3-methyl-1-phenylbutan-2-yl]carbamate
CID 102037533
tert-butyl N-[2-(2-cyanopropan-2-ylamino)-2-oxo-1-phenylethyl]carbamate
CID 110605601
ethyl (1S)-1-[(methoxycarbonylamino)-phenylmethyl]-2-oxocyclopentane-1-carboxylate
CID 16759086
tert-butyl N-[(R)-(2,5-dioxopyrrolidin-1-yl)-phenylmethyl]carbamate
CID 134961016
tert-butyl N-(1-amino-3-methyl-1-phenylbutan-2-yl)carbamate
CID 102537977
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CID 143116605

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(R)-[(1R)-1-cyano-2-oxocyclopentyl]-phenylmethyl]carbamate;tert-butyl N-[(S)-[(1S)-1-cyano-2-oxocyclopentyl]-phenylmethyl]carbamate?
The IUPAC name of tert-butyl N-[(R)-[(1R)-1-cyano-2-oxocyclopentyl]-phenylmethyl]carbamate;tert-butyl N-[(S)-[(1S)-1-cyano-2-oxocyclopentyl]-phenylmethyl]carbamate (CID 139115237) is tert-butyl N-[(R)-[(1R)-1-cyano-2-oxocyclopentyl]-phenylmethyl]carbamate;tert-butyl N-[(S)-[(1S)-1-cyano-2-oxocyclopentyl]-phenylmethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(R)-[(1R)-1-cyano-2-oxocyclopentyl]-phenylmethyl]carbamate;tert-butyl N-[(S)-[(1S)-1-cyano-2-oxocyclopentyl]-phenylmethyl]carbamate?
The canonical SMILES for tert-butyl N-[(R)-[(1R)-1-cyano-2-oxocyclopentyl]-phenylmethyl]carbamate;tert-butyl N-[(S)-[(1S)-1-cyano-2-oxocyclopentyl]-phenylmethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](c1ccccc1)[C@]1(C#N)CCCC1=O.CC(C)(C)OC(=O)N[C@H](c1ccccc1)[C@@]1(C#N)CCCC1=O.
What is the InChIKey of tert-butyl N-[(R)-[(1R)-1-cyano-2-oxocyclopentyl]-phenylmethyl]carbamate;tert-butyl N-[(S)-[(1S)-1-cyano-2-oxocyclopentyl]-phenylmethyl]carbamate?
The InChIKey is CDUIOEVUUFMMBD-HMFVPVPKSA-N. The full InChI is InChI=1S/2C18H22N2O3/c2*1-17(2,3)23-16(22)20-15(13-8-5-4-6-9-13)18(12-19)11-7-10-14(18)21/h2*4-6,8-9,15H,7,10-11H2,1-3H3,(H,20,22)/t2*15-,18-/m10/s1.
What are the key properties of tert-butyl N-[(R)-[(1R)-1-cyano-2-oxocyclopentyl]-phenylmethyl]carbamate;tert-butyl N-[(S)-[(1S)-1-cyano-2-oxocyclopentyl]-phenylmethyl]carbamate?
tert-butyl N-[(R)-[(1R)-1-cyano-2-oxocyclopentyl]-phenylmethyl]carbamate;tert-butyl N-[(S)-[(1S)-1-cyano-2-oxocyclopentyl]-phenylmethyl]carbamate has a molecular weight of 628.77 g/mol, XLogP of 7.03, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(R)-[(1R)-1-cyano-2-oxocyclopentyl]-phenylmethyl]carbamate;tert-butyl N-[(S)-[(1S)-1-cyano-2-oxocyclopentyl]-phenylmethyl]carbamate is sourced from PubChem (CID 139115237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).