tert-butyl N-[2-[[(1S)-1-cyano-2-oxocyclopentyl]methyl]-5-methylphenyl]carbamate

C19H24N2O3 — CID 142705759

IUPACtert-butyl N-[2-[[(1S)-1-cyano-2-oxocyclopentyl]methyl]-5-methylphenyl]carbamate
SMILESCc1ccc(C[C@]2(C#N)CCCC2=O)c(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C19H24N2O3/c1-13-7-8-14(11-19(12-20)9-5-6-16(19)22)15(10-13)21-17(23)24-18(2,3)4/h7-8,10H,5-6,9,11H2,1-4H3,(H,21,23)/t19-/m0/s1
InChIKeyIWEMJTATXHYPQY-IBGZPJMESA-N
MW328.41 g/mol
LogP4.15
Rot. Bonds3

About tert-butyl N-[2-[[(1S)-1-cyano-2-oxocyclopentyl]methyl]-5-methylphenyl]carbamate

tert-butyl N-[2-[[(1S)-1-cyano-2-oxocyclopentyl]methyl]-5-methylphenyl]carbamate (PubChem CID 142705759) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is tert-butyl N-[2-[[(1S)-1-cyano-2-oxocyclopentyl]methyl]-5-methylphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(1S)-1-cyano-2-oxocyclopentyl]methyl]-5-methylphenyl]carbamate
PubChem CID142705759
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Nametert-butyl N-[2-[[(1S)-1-cyano-2-oxocyclopentyl]methyl]-5-methylphenyl]carbamate
SMILESCc1ccc(C[C@]2(C#N)CCCC2=O)c(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C19H24N2O3/c1-13-7-8-14(11-19(12-20)9-5-6-16(19)22)15(10-13)21-17(23)24-18(2,3)4/h7-8,10H,5-6,9,11H2,1-4H3,(H,21,23)/t19-/m0/s1
InChIKeyIWEMJTATXHYPQY-IBGZPJMESA-N
XLogP4.15
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[5-chloro-2-[[(1S)-1-cyano-2-oxocyclopentyl]methyl]phenyl]carbamate
CID 142705761
1-[(3,5-dimethylphenyl)methyl]-2-oxocyclohexane-1-carbonitrile
CID 65394622
tert-butyl N-(2,5-dimethylphenyl)carbamate
CID 4935481
tert-butyl N-[2-(hydroxymethyl)-4-methylphenyl]carbamate
CID 68583241
tert-butyl N-(2-iodo-5-methylphenyl)carbamate
CID 121003345
tert-butyl N-[5-[(1-hydroxycyclopropyl)methyl]-2,3-dimethylphenyl]carbamate
CID 117117530
tert-butyl N-(2-ethoxy-4-methylphenyl)carbamate
CID 65142813
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzenesulfonic acid
CID 118978078
tert-butyl N-[(R)-[(1R)-1-cyano-2-oxocyclopentyl]-phenylmethyl]carbamate;tert-butyl N-[(S)-[(1S)-1-cyano-2-oxocyclopentyl]-phenylmethyl]carbamate
CID 139115237
tert-butyl N-(2-acetyl-4-methylphenyl)carbamate
CID 143444258
tert-butyl N-[(1R)-1-(3-cyanophenyl)-2-oxocyclohexyl]carbamate
CID 169100257
tert-butyl N-[2-(bromomethyl)-5-hydroxyphenyl]carbamate
CID 117236595

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(1S)-1-cyano-2-oxocyclopentyl]methyl]-5-methylphenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[(1S)-1-cyano-2-oxocyclopentyl]methyl]-5-methylphenyl]carbamate (CID 142705759) is tert-butyl N-[2-[[(1S)-1-cyano-2-oxocyclopentyl]methyl]-5-methylphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[(1S)-1-cyano-2-oxocyclopentyl]methyl]-5-methylphenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[(1S)-1-cyano-2-oxocyclopentyl]methyl]-5-methylphenyl]carbamate is Cc1ccc(C[C@]2(C#N)CCCC2=O)c(NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[2-[[(1S)-1-cyano-2-oxocyclopentyl]methyl]-5-methylphenyl]carbamate?
The InChIKey is IWEMJTATXHYPQY-IBGZPJMESA-N. The full InChI is InChI=1S/C19H24N2O3/c1-13-7-8-14(11-19(12-20)9-5-6-16(19)22)15(10-13)21-17(23)24-18(2,3)4/h7-8,10H,5-6,9,11H2,1-4H3,(H,21,23)/t19-/m0/s1.
What are the key properties of tert-butyl N-[2-[[(1S)-1-cyano-2-oxocyclopentyl]methyl]-5-methylphenyl]carbamate?
tert-butyl N-[2-[[(1S)-1-cyano-2-oxocyclopentyl]methyl]-5-methylphenyl]carbamate has a molecular weight of 328.41 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(1S)-1-cyano-2-oxocyclopentyl]methyl]-5-methylphenyl]carbamate is sourced from PubChem (CID 142705759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).