tert-butyl N-[(1R,2S)-1-cyano-4-methyl-1-phenylpentan-2-yl]carbamate

C18H26N2O2 — CID 101158096

IUPACtert-butyl N-[(1R,2S)-1-cyano-4-methyl-1-phenylpentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)[C@H](C#N)c1ccccc1
InChIInChI=1S/C18H26N2O2/c1-13(2)11-16(20-17(21)22-18(3,4)5)15(12-19)14-9-7-6-8-10-14/h6-10,13,15-16H,11H2,1-5H3,(H,20,21)/t15-,16+/m1/s1
InChIKeyAGHIGGHGIXFSPC-CVEARBPZSA-N
MW302.42 g/mol
LogP4.23
Rot. Bonds5

About tert-butyl N-[(1R,2S)-1-cyano-4-methyl-1-phenylpentan-2-yl]carbamate

tert-butyl N-[(1R,2S)-1-cyano-4-methyl-1-phenylpentan-2-yl]carbamate (PubChem CID 101158096) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S)-1-cyano-4-methyl-1-phenylpentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S)-1-cyano-4-methyl-1-phenylpentan-2-yl]carbamate
PubChem CID101158096
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Nametert-butyl N-[(1R,2S)-1-cyano-4-methyl-1-phenylpentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)[C@H](C#N)c1ccccc1
InChIInChI=1S/C18H26N2O2/c1-13(2)11-16(20-17(21)22-18(3,4)5)15(12-19)14-9-7-6-8-10-14/h6-10,13,15-16H,11H2,1-5H3,(H,20,21)/t15-,16+/m1/s1
InChIKeyAGHIGGHGIXFSPC-CVEARBPZSA-N
XLogP4.23
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[cyano(phenyl)methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 174349720
tert-butyl N-[(1R)-2,2-dicyano-1-phenylethyl]carbamate
CID 122398460
tert-butyl N-[(1S)-1-cyano-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 90203735
(3R,4R)-3-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 12759308
tert-butyl N-[(1R)-1-phenylethyl]carbamate;ethane
CID 143116605
tert-butyl N-[(2R,3S)-1-(dibenzylamino)-2-hydroxy-5-methylhexan-3-yl]carbamate
CID 57059484
tert-butyl N-[3-hydroxy-1-(4-hydroxyphenyl)-1-phenylpropan-2-yl]carbamate
CID 122360905
tert-butyl N-(1-methoxy-1-phenylhex-5-yn-2-yl)carbamate
CID 123583307
tert-butyl N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812
tert-butyl N-(2-methyl-3-oxo-1-phenylpropyl)carbamate
CID 24788666
tert-butyl N-[(1S)-4-(methylamino)-4-oxo-1-phenylbutyl]carbamate
CID 95338637
tert-butyl N-[(1R)-4-(methylamino)-4-oxo-1-phenylbutyl]carbamate
CID 95338638

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S)-1-cyano-4-methyl-1-phenylpentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S)-1-cyano-4-methyl-1-phenylpentan-2-yl]carbamate (CID 101158096) is tert-butyl N-[(1R,2S)-1-cyano-4-methyl-1-phenylpentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S)-1-cyano-4-methyl-1-phenylpentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S)-1-cyano-4-methyl-1-phenylpentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OC(C)(C)C)[C@H](C#N)c1ccccc1.
What is the InChIKey of tert-butyl N-[(1R,2S)-1-cyano-4-methyl-1-phenylpentan-2-yl]carbamate?
The InChIKey is AGHIGGHGIXFSPC-CVEARBPZSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-13(2)11-16(20-17(21)22-18(3,4)5)15(12-19)14-9-7-6-8-10-14/h6-10,13,15-16H,11H2,1-5H3,(H,20,21)/t15-,16+/m1/s1.
What are the key properties of tert-butyl N-[(1R,2S)-1-cyano-4-methyl-1-phenylpentan-2-yl]carbamate?
tert-butyl N-[(1R,2S)-1-cyano-4-methyl-1-phenylpentan-2-yl]carbamate has a molecular weight of 302.42 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S)-1-cyano-4-methyl-1-phenylpentan-2-yl]carbamate is sourced from PubChem (CID 101158096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).