[(2R)-2-cyano-1,1-dimethoxypropan-2-yl] N-(4-chlorophenyl)carbamate

C13H15ClN2O4 — CID 124926147

IUPAC[(2R)-2-cyano-1,1-dimethoxypropan-2-yl] N-(4-chlorophenyl)carbamate
SMILESCOC(OC)[C@@](C)(C#N)OC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C13H15ClN2O4/c1-13(8-15,11(18-2)19-3)20-12(17)16-10-6-4-9(14)5-7-10/h4-7,11H,1-3H3,(H,16,17)/t13-/m1/s1
InChIKeyGNSAVRLROWWTHZ-CYBMUJFWSA-N
MW298.73 g/mol
LogP2.79
Rot. Bonds5

About [(2R)-2-cyano-1,1-dimethoxypropan-2-yl] N-(4-chlorophenyl)carbamate

[(2R)-2-cyano-1,1-dimethoxypropan-2-yl] N-(4-chlorophenyl)carbamate (PubChem CID 124926147) has the molecular formula C13H15ClN2O4 and a molecular weight of 298.73 g/mol. Its IUPAC name is [(2R)-2-cyano-1,1-dimethoxypropan-2-yl] N-(4-chlorophenyl)carbamate.

Molecular Properties

Compound Name[(2R)-2-cyano-1,1-dimethoxypropan-2-yl] N-(4-chlorophenyl)carbamate
PubChem CID124926147
Molecular FormulaC13H15ClN2O4
Molecular Weight298.73 g/mol
Exact Mass298.07
IUPAC Name[(2R)-2-cyano-1,1-dimethoxypropan-2-yl] N-(4-chlorophenyl)carbamate
SMILESCOC(OC)[C@@](C)(C#N)OC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C13H15ClN2O4/c1-13(8-15,11(18-2)19-3)20-12(17)16-10-6-4-9(14)5-7-10/h4-7,11H,1-3H3,(H,16,17)/t13-/m1/s1
InChIKeyGNSAVRLROWWTHZ-CYBMUJFWSA-N
XLogP2.79
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-[(4-chlorophenyl)carbamoylamino]phenyl]carbamate
CID 138469738
N-(4-chlorophenyl)-N'-(4-cyanophenyl)-2,2-dimethylpropanediamide
CID 108969023
propan-2-yl N-(4-chlorophenyl)carbamate
CID 16712
(2S)-N-(4-chlorophenyl)-2-cyano-4,4-dimethyl-3-oxopentanamide
CID 6929529
3-(bromomethyl)pentan-3-yl N-(4-chlorophenyl)carbamate
CID 71318242
2,3,3-trimethoxy-2-methylpropanenitrile
CID 71435377
tert-butyl N-(4-propan-2-ylphenyl)carbamate
CID 10868278
2-chloropropan-2-yl N-phenylcarbamate
CID 70225555
tert-butyl N-(4-sulfanylphenyl)carbamate
CID 59412418
N-(4-chlorophenyl)-2,2-dimethylbutanamide
CID 842553
3,3-dimethylhept-1-en-2-yl N-(4-chlorophenyl)carbamate
CID 174281036
(2S)-2-[(4-chlorophenyl)carbamoyloxy]propanoic acid
CID 11042957

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-cyano-1,1-dimethoxypropan-2-yl] N-(4-chlorophenyl)carbamate?
The IUPAC name of [(2R)-2-cyano-1,1-dimethoxypropan-2-yl] N-(4-chlorophenyl)carbamate (CID 124926147) is [(2R)-2-cyano-1,1-dimethoxypropan-2-yl] N-(4-chlorophenyl)carbamate.
What is the SMILES notation for [(2R)-2-cyano-1,1-dimethoxypropan-2-yl] N-(4-chlorophenyl)carbamate?
The canonical SMILES for [(2R)-2-cyano-1,1-dimethoxypropan-2-yl] N-(4-chlorophenyl)carbamate is COC(OC)[C@@](C)(C#N)OC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of [(2R)-2-cyano-1,1-dimethoxypropan-2-yl] N-(4-chlorophenyl)carbamate?
The InChIKey is GNSAVRLROWWTHZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H15ClN2O4/c1-13(8-15,11(18-2)19-3)20-12(17)16-10-6-4-9(14)5-7-10/h4-7,11H,1-3H3,(H,16,17)/t13-/m1/s1.
What are the key properties of [(2R)-2-cyano-1,1-dimethoxypropan-2-yl] N-(4-chlorophenyl)carbamate?
[(2R)-2-cyano-1,1-dimethoxypropan-2-yl] N-(4-chlorophenyl)carbamate has a molecular weight of 298.73 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-cyano-1,1-dimethoxypropan-2-yl] N-(4-chlorophenyl)carbamate is sourced from PubChem (CID 124926147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).