[(3S)-3-(2-chlorophenyl)-5-hydroxy-2-methylpentan-2-yl] carbamate

C13H18ClNO3 — CID 174774353

IUPAC[(3S)-3-(2-chlorophenyl)-5-hydroxy-2-methylpentan-2-yl] carbamate
SMILESCC(C)(OC(N)=O)[C@@H](CCO)c1ccccc1Cl
InChIInChI=1S/C13H18ClNO3/c1-13(2,18-12(15)17)10(7-8-16)9-5-3-4-6-11(9)14/h3-6,10,16H,7-8H2,1-2H3,(H2,15,17)/t10-/m0/s1
InChIKeyCZQOKCGXYQPFHL-JTQLQIEISA-N
MW271.74 g/mol
LogP2.68
Rot. Bonds5

About [(3S)-3-(2-chlorophenyl)-5-hydroxy-2-methylpentan-2-yl] carbamate

[(3S)-3-(2-chlorophenyl)-5-hydroxy-2-methylpentan-2-yl] carbamate (PubChem CID 174774353) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is [(3S)-3-(2-chlorophenyl)-5-hydroxy-2-methylpentan-2-yl] carbamate.

Molecular Properties

Compound Name[(3S)-3-(2-chlorophenyl)-5-hydroxy-2-methylpentan-2-yl] carbamate
PubChem CID174774353
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Name[(3S)-3-(2-chlorophenyl)-5-hydroxy-2-methylpentan-2-yl] carbamate
SMILESCC(C)(OC(N)=O)[C@@H](CCO)c1ccccc1Cl
InChIInChI=1S/C13H18ClNO3/c1-13(2,18-12(15)17)10(7-8-16)9-5-3-4-6-11(9)14/h3-6,10,16H,7-8H2,1-2H3,(H2,15,17)/t10-/m0/s1
InChIKeyCZQOKCGXYQPFHL-JTQLQIEISA-N
XLogP2.68
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(2-chlorophenyl)-5-hydroxy-2-methylpentan-2-yl] carbamate?
The IUPAC name of [(3S)-3-(2-chlorophenyl)-5-hydroxy-2-methylpentan-2-yl] carbamate (CID 174774353) is [(3S)-3-(2-chlorophenyl)-5-hydroxy-2-methylpentan-2-yl] carbamate.
What is the SMILES notation for [(3S)-3-(2-chlorophenyl)-5-hydroxy-2-methylpentan-2-yl] carbamate?
The canonical SMILES for [(3S)-3-(2-chlorophenyl)-5-hydroxy-2-methylpentan-2-yl] carbamate is CC(C)(OC(N)=O)[C@@H](CCO)c1ccccc1Cl.
What is the InChIKey of [(3S)-3-(2-chlorophenyl)-5-hydroxy-2-methylpentan-2-yl] carbamate?
The InChIKey is CZQOKCGXYQPFHL-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18ClNO3/c1-13(2,18-12(15)17)10(7-8-16)9-5-3-4-6-11(9)14/h3-6,10,16H,7-8H2,1-2H3,(H2,15,17)/t10-/m0/s1.
What are the key properties of [(3S)-3-(2-chlorophenyl)-5-hydroxy-2-methylpentan-2-yl] carbamate?
[(3S)-3-(2-chlorophenyl)-5-hydroxy-2-methylpentan-2-yl] carbamate has a molecular weight of 271.74 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(2-chlorophenyl)-5-hydroxy-2-methylpentan-2-yl] carbamate is sourced from PubChem (CID 174774353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).