[(2S,4S)-2-(4-chlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methyl carbamate

C12H14ClNO4 — CID 38988330

IUPAC[(2S,4S)-2-(4-chlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methyl carbamate
SMILESC[C@]1(c2ccc(Cl)cc2)OC[C@@H](COC(N)=O)O1
InChIInChI=1S/C12H14ClNO4/c1-12(8-2-4-9(13)5-3-8)17-7-10(18-12)6-16-11(14)15/h2-5,10H,6-7H2,1H3,(H2,14,15)/t10-,12+/m1/s1
InChIKeyDDPXQCWRRXXQNQ-PWSUYJOCSA-N
MW271.70 g/mol
LogP2.02
Rot. Bonds3

About [(2S,4S)-2-(4-chlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methyl carbamate

[(2S,4S)-2-(4-chlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methyl carbamate (PubChem CID 38988330) has the molecular formula C12H14ClNO4 and a molecular weight of 271.70 g/mol. Its IUPAC name is [(2S,4S)-2-(4-chlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methyl carbamate.

Molecular Properties

Compound Name[(2S,4S)-2-(4-chlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methyl carbamate
PubChem CID38988330
Molecular FormulaC12H14ClNO4
Molecular Weight271.70 g/mol
Exact Mass271.06
IUPAC Name[(2S,4S)-2-(4-chlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methyl carbamate
SMILESC[C@]1(c2ccc(Cl)cc2)OC[C@@H](COC(N)=O)O1
InChIInChI=1S/C12H14ClNO4/c1-12(8-2-4-9(13)5-3-8)17-7-10(18-12)6-16-11(14)15/h2-5,10H,6-7H2,1H3,(H2,14,15)/t10-,12+/m1/s1
InChIKeyDDPXQCWRRXXQNQ-PWSUYJOCSA-N
XLogP2.02
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-2-(4-chlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methyl carbamate?
The IUPAC name of [(2S,4S)-2-(4-chlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methyl carbamate (CID 38988330) is [(2S,4S)-2-(4-chlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methyl carbamate.
What is the SMILES notation for [(2S,4S)-2-(4-chlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methyl carbamate?
The canonical SMILES for [(2S,4S)-2-(4-chlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methyl carbamate is C[C@]1(c2ccc(Cl)cc2)OC[C@@H](COC(N)=O)O1.
What is the InChIKey of [(2S,4S)-2-(4-chlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methyl carbamate?
The InChIKey is DDPXQCWRRXXQNQ-PWSUYJOCSA-N. The full InChI is InChI=1S/C12H14ClNO4/c1-12(8-2-4-9(13)5-3-8)17-7-10(18-12)6-16-11(14)15/h2-5,10H,6-7H2,1H3,(H2,14,15)/t10-,12+/m1/s1.
What are the key properties of [(2S,4S)-2-(4-chlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methyl carbamate?
[(2S,4S)-2-(4-chlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methyl carbamate has a molecular weight of 271.70 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-2-(4-chlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methyl carbamate is sourced from PubChem (CID 38988330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).