(4-chlorophenyl) N-[(2S)-oxan-2-yl]carbamate

C12H14ClNO3 — CID 135042083

IUPAC(4-chlorophenyl) N-[(2S)-oxan-2-yl]carbamate
SMILESO=C(N[C@@H]1CCCCO1)Oc1ccc(Cl)cc1
InChIInChI=1S/C12H14ClNO3/c13-9-4-6-10(7-5-9)17-12(15)14-11-3-1-2-8-16-11/h4-7,11H,1-3,8H2,(H,14,15)/t11-/m0/s1
InChIKeyFJJBHKMTJBHDKA-NSHDSACASA-N
MW255.70 g/mol
LogP2.95
Rot. Bonds2

About (4-chlorophenyl) N-[(2S)-oxan-2-yl]carbamate

(4-chlorophenyl) N-[(2S)-oxan-2-yl]carbamate (PubChem CID 135042083) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is (4-chlorophenyl) N-[(2S)-oxan-2-yl]carbamate.

Molecular Properties

Compound Name(4-chlorophenyl) N-[(2S)-oxan-2-yl]carbamate
PubChem CID135042083
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Name(4-chlorophenyl) N-[(2S)-oxan-2-yl]carbamate
SMILESO=C(N[C@@H]1CCCCO1)Oc1ccc(Cl)cc1
InChIInChI=1S/C12H14ClNO3/c13-9-4-6-10(7-5-9)17-12(15)14-11-3-1-2-8-16-11/h4-7,11H,1-3,8H2,(H,14,15)/t11-/m0/s1
InChIKeyFJJBHKMTJBHDKA-NSHDSACASA-N
XLogP2.95
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) N-[(2S)-oxan-2-yl]carbamate?
The IUPAC name of (4-chlorophenyl) N-[(2S)-oxan-2-yl]carbamate (CID 135042083) is (4-chlorophenyl) N-[(2S)-oxan-2-yl]carbamate.
What is the SMILES notation for (4-chlorophenyl) N-[(2S)-oxan-2-yl]carbamate?
The canonical SMILES for (4-chlorophenyl) N-[(2S)-oxan-2-yl]carbamate is O=C(N[C@@H]1CCCCO1)Oc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl) N-[(2S)-oxan-2-yl]carbamate?
The InChIKey is FJJBHKMTJBHDKA-NSHDSACASA-N. The full InChI is InChI=1S/C12H14ClNO3/c13-9-4-6-10(7-5-9)17-12(15)14-11-3-1-2-8-16-11/h4-7,11H,1-3,8H2,(H,14,15)/t11-/m0/s1.
What are the key properties of (4-chlorophenyl) N-[(2S)-oxan-2-yl]carbamate?
(4-chlorophenyl) N-[(2S)-oxan-2-yl]carbamate has a molecular weight of 255.70 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) N-[(2S)-oxan-2-yl]carbamate is sourced from PubChem (CID 135042083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).