[(1S)-1-cyano-3-phenylpropyl] N,N-dimethylcarbamate

C13H16N2O2 — CID 56964806

IUPAC[(1S)-1-cyano-3-phenylpropyl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)O[C@H](C#N)CCc1ccccc1
InChIInChI=1S/C13H16N2O2/c1-15(2)13(16)17-12(10-14)9-8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3/t12-/m0/s1
InChIKeyNAUIJKDFSLSDAD-LBPRGKRZSA-N
MW232.28 g/mol
LogP2.21
Rot. Bonds4

About [(1S)-1-cyano-3-phenylpropyl] N,N-dimethylcarbamate

[(1S)-1-cyano-3-phenylpropyl] N,N-dimethylcarbamate (PubChem CID 56964806) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is [(1S)-1-cyano-3-phenylpropyl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[(1S)-1-cyano-3-phenylpropyl] N,N-dimethylcarbamate
PubChem CID56964806
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name[(1S)-1-cyano-3-phenylpropyl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)O[C@H](C#N)CCc1ccccc1
InChIInChI=1S/C13H16N2O2/c1-15(2)13(16)17-12(10-14)9-8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3/t12-/m0/s1
InChIKeyNAUIJKDFSLSDAD-LBPRGKRZSA-N
XLogP2.21
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-hydroxybutan-2-yloxy)-4-phenylbutanenitrile
CID 103376363
5-phenylpent-1-yn-3-yl N,N-diphenylcarbamate
CID 86180913
5-phenylpent-1-yn-3-yl acetate
CID 10035749
ethyl 2-cyano-5-phenylpentanoate
CID 14921743
2-[benzyl(methyl)amino]-4-phenylbutanenitrile
CID 11161390
(2S)-2-cyano-3,3-dimethyl-N-[(2S)-4-phenylbutan-2-yl]butanamide
CID 100971600
benzyl N,N-dimethylcarbamate
CID 12963450
[1-[methyl(nitroso)amino]-3-phenylpropyl] acetate
CID 100977078
dimethyl 2-cyano-3-(2-phenylethyl)pentanedioate
CID 101233879
2-(methoxymethyl)-4-phenylbutanenitrile
CID 134862726
2-methyl-4-phenylbutanoic acid
CID 66896591
2-amino-4-phenylbutanenitrile
CID 11159479

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyano-3-phenylpropyl] N,N-dimethylcarbamate?
The IUPAC name of [(1S)-1-cyano-3-phenylpropyl] N,N-dimethylcarbamate (CID 56964806) is [(1S)-1-cyano-3-phenylpropyl] N,N-dimethylcarbamate.
What is the SMILES notation for [(1S)-1-cyano-3-phenylpropyl] N,N-dimethylcarbamate?
The canonical SMILES for [(1S)-1-cyano-3-phenylpropyl] N,N-dimethylcarbamate is CN(C)C(=O)O[C@H](C#N)CCc1ccccc1.
What is the InChIKey of [(1S)-1-cyano-3-phenylpropyl] N,N-dimethylcarbamate?
The InChIKey is NAUIJKDFSLSDAD-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-15(2)13(16)17-12(10-14)9-8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3/t12-/m0/s1.
What are the key properties of [(1S)-1-cyano-3-phenylpropyl] N,N-dimethylcarbamate?
[(1S)-1-cyano-3-phenylpropyl] N,N-dimethylcarbamate has a molecular weight of 232.28 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-cyano-3-phenylpropyl] N,N-dimethylcarbamate is sourced from PubChem (CID 56964806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).