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

C12H14BrNO4 — CID 38988328

IUPAC[(2S,4R)-2-(4-bromophenyl)-2-methyl-1,3-dioxolan-4-yl]methyl carbamate
SMILESC[C@]1(c2ccc(Br)cc2)OC[C@H](COC(N)=O)O1
InChIInChI=1S/C12H14BrNO4/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-/m0/s1
InChIKeyQSUUSSJYBHNMHY-JQWIXIFHSA-N
MW316.15 g/mol
LogP2.13
Rot. Bonds3

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

[(2S,4R)-2-(4-bromophenyl)-2-methyl-1,3-dioxolan-4-yl]methyl carbamate (PubChem CID 38988328) has the molecular formula C12H14BrNO4 and a molecular weight of 316.15 g/mol. Its IUPAC name is [(2S,4R)-2-(4-bromophenyl)-2-methyl-1,3-dioxolan-4-yl]methyl carbamate.

Molecular Properties

Compound Name[(2S,4R)-2-(4-bromophenyl)-2-methyl-1,3-dioxolan-4-yl]methyl carbamate
PubChem CID38988328
Molecular FormulaC12H14BrNO4
Molecular Weight316.15 g/mol
Exact Mass315.01
IUPAC Name[(2S,4R)-2-(4-bromophenyl)-2-methyl-1,3-dioxolan-4-yl]methyl carbamate
SMILESC[C@]1(c2ccc(Br)cc2)OC[C@H](COC(N)=O)O1
InChIInChI=1S/C12H14BrNO4/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-/m0/s1
InChIKeyQSUUSSJYBHNMHY-JQWIXIFHSA-N
XLogP2.13
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-2-(4-bromophenyl)-2-methyl-1,3-dioxolan-4-yl]methyl carbamate?
The IUPAC name of [(2S,4R)-2-(4-bromophenyl)-2-methyl-1,3-dioxolan-4-yl]methyl carbamate (CID 38988328) is [(2S,4R)-2-(4-bromophenyl)-2-methyl-1,3-dioxolan-4-yl]methyl carbamate.
What is the SMILES notation for [(2S,4R)-2-(4-bromophenyl)-2-methyl-1,3-dioxolan-4-yl]methyl carbamate?
The canonical SMILES for [(2S,4R)-2-(4-bromophenyl)-2-methyl-1,3-dioxolan-4-yl]methyl carbamate is C[C@]1(c2ccc(Br)cc2)OC[C@H](COC(N)=O)O1.
What is the InChIKey of [(2S,4R)-2-(4-bromophenyl)-2-methyl-1,3-dioxolan-4-yl]methyl carbamate?
The InChIKey is QSUUSSJYBHNMHY-JQWIXIFHSA-N. The full InChI is InChI=1S/C12H14BrNO4/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-/m0/s1.
What are the key properties of [(2S,4R)-2-(4-bromophenyl)-2-methyl-1,3-dioxolan-4-yl]methyl carbamate?
[(2S,4R)-2-(4-bromophenyl)-2-methyl-1,3-dioxolan-4-yl]methyl carbamate has a molecular weight of 316.15 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-2-(4-bromophenyl)-2-methyl-1,3-dioxolan-4-yl]methyl carbamate is sourced from PubChem (CID 38988328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).