(4R)-4-[(1S)-1-chloropropyl]-1,3-oxazinan-2-one

C7H12ClNO2 — CID 134968248

IUPAC(4R)-4-[(1S)-1-chloropropyl]-1,3-oxazinan-2-one
SMILESCC[C@H](Cl)[C@H]1CCOC(=O)N1
InChIInChI=1S/C7H12ClNO2/c1-2-5(8)6-3-4-11-7(10)9-6/h5-6H,2-4H2,1H3,(H,9,10)/t5-,6+/m0/s1
InChIKeyWNDKZOBAPSARRD-NTSWFWBYSA-N
MW177.63 g/mol
LogP1.50
Rot. Bonds2

About (4R)-4-[(1S)-1-chloropropyl]-1,3-oxazinan-2-one

(4R)-4-[(1S)-1-chloropropyl]-1,3-oxazinan-2-one (PubChem CID 134968248) has the molecular formula C7H12ClNO2 and a molecular weight of 177.63 g/mol. Its IUPAC name is (4R)-4-[(1S)-1-chloropropyl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(4R)-4-[(1S)-1-chloropropyl]-1,3-oxazinan-2-one
PubChem CID134968248
Molecular FormulaC7H12ClNO2
Molecular Weight177.63 g/mol
Exact Mass177.06
IUPAC Name(4R)-4-[(1S)-1-chloropropyl]-1,3-oxazinan-2-one
SMILESCC[C@H](Cl)[C@H]1CCOC(=O)N1
InChIInChI=1S/C7H12ClNO2/c1-2-5(8)6-3-4-11-7(10)9-6/h5-6H,2-4H2,1H3,(H,9,10)/t5-,6+/m0/s1
InChIKeyWNDKZOBAPSARRD-NTSWFWBYSA-N
XLogP1.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.63
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(4R)-4-propyl-1,3-oxazinan-2-one
CID 162410725
6-chlorohexyl N-cyclohexylcarbamate
CID 107708010

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1S)-1-chloropropyl]-1,3-oxazinan-2-one?
The IUPAC name of (4R)-4-[(1S)-1-chloropropyl]-1,3-oxazinan-2-one (CID 134968248) is (4R)-4-[(1S)-1-chloropropyl]-1,3-oxazinan-2-one.
What is the SMILES notation for (4R)-4-[(1S)-1-chloropropyl]-1,3-oxazinan-2-one?
The canonical SMILES for (4R)-4-[(1S)-1-chloropropyl]-1,3-oxazinan-2-one is CC[C@H](Cl)[C@H]1CCOC(=O)N1.
What is the InChIKey of (4R)-4-[(1S)-1-chloropropyl]-1,3-oxazinan-2-one?
The InChIKey is WNDKZOBAPSARRD-NTSWFWBYSA-N. The full InChI is InChI=1S/C7H12ClNO2/c1-2-5(8)6-3-4-11-7(10)9-6/h5-6H,2-4H2,1H3,(H,9,10)/t5-,6+/m0/s1.
What are the key properties of (4R)-4-[(1S)-1-chloropropyl]-1,3-oxazinan-2-one?
(4R)-4-[(1S)-1-chloropropyl]-1,3-oxazinan-2-one has a molecular weight of 177.63 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1S)-1-chloropropyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 134968248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).