3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(3-hydroxypropyl)-6-propan-2-yl-1,3-oxazinan-2-one

C18H26ClNO3 — CID 58109540

IUPAC3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(3-hydroxypropyl)-6-propan-2-yl-1,3-oxazinan-2-one
SMILESCC(C)C1(CCCO)CCN([C@@H](C)c2ccc(Cl)cc2)C(=O)O1
InChIInChI=1S/C18H26ClNO3/c1-13(2)18(9-4-12-21)10-11-20(17(22)23-18)14(3)15-5-7-16(19)8-6-15/h5-8,13-14,21H,4,9-12H2,1-3H3/t14-,18?/m0/s1
InChIKeyKRBREMATVPPJCS-PIVQAISJSA-N
MW339.86 g/mol
LogP4.41
Rot. Bonds6

About 3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(3-hydroxypropyl)-6-propan-2-yl-1,3-oxazinan-2-one

3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(3-hydroxypropyl)-6-propan-2-yl-1,3-oxazinan-2-one (PubChem CID 58109540) has the molecular formula C18H26ClNO3 and a molecular weight of 339.86 g/mol. Its IUPAC name is 3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(3-hydroxypropyl)-6-propan-2-yl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(3-hydroxypropyl)-6-propan-2-yl-1,3-oxazinan-2-one
PubChem CID58109540
Molecular FormulaC18H26ClNO3
Molecular Weight339.86 g/mol
Exact Mass339.16
IUPAC Name3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(3-hydroxypropyl)-6-propan-2-yl-1,3-oxazinan-2-one
SMILESCC(C)C1(CCCO)CCN([C@@H](C)c2ccc(Cl)cc2)C(=O)O1
InChIInChI=1S/C18H26ClNO3/c1-13(2)18(9-4-12-21)10-11-20(17(22)23-18)14(3)15-5-7-16(19)8-6-15/h5-8,13-14,21H,4,9-12H2,1-3H3/t14-,18?/m0/s1
InChIKeyKRBREMATVPPJCS-PIVQAISJSA-N
XLogP4.41
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.86
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-(3-hydroxypropyl)-3-[(1S)-1-(4-methylphenyl)ethyl]-6-propan-2-yl-1,3-oxazinan-2-one
CID 70952830
(6R)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
CID 58109366
(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(2-hydroxyethyl)-6-propan-2-yl-1,3-oxazinan-2-one
CID 58109330
3-[(1S)-1-[4-(hydroxymethyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one
CID 66857258
(6R)-3-[(1S)-1-[4-(6-hydroxy-1-methylpyridin-1-ium-3-yl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-methyl-1,3-oxazinan-2-one
CID 153170507
3-[(6S)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide
CID 66857616
3-[1-(4-cyclopropylphenyl)ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
CID 91440812
3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-(3-hydroxy-3-methylbutyl)-1,3-oxazinan-2-one
CID 66856705
(6R)-3-[(1S)-1-[4-(2-hydroxy-2-methylpropyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one
CID 58109698
3-[(1S)-1-(4-chlorophenyl)ethyl]-12,12-dimethyl-5,10,14-trioxa-3-azadispiro[5.2.59.26]hexadecan-4-one
CID 70498015
(6S)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-thiophen-2-yl-1,3-oxazinan-2-one
CID 58109213
6-(2-hydroxy-2-methylpropyl)-3-[1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-propan-2-yl-1,3-oxazinan-2-one
CID 75032497

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(3-hydroxypropyl)-6-propan-2-yl-1,3-oxazinan-2-one?
The IUPAC name of 3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(3-hydroxypropyl)-6-propan-2-yl-1,3-oxazinan-2-one (CID 58109540) is 3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(3-hydroxypropyl)-6-propan-2-yl-1,3-oxazinan-2-one.
What is the SMILES notation for 3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(3-hydroxypropyl)-6-propan-2-yl-1,3-oxazinan-2-one?
The canonical SMILES for 3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(3-hydroxypropyl)-6-propan-2-yl-1,3-oxazinan-2-one is CC(C)C1(CCCO)CCN([C@@H](C)c2ccc(Cl)cc2)C(=O)O1.
What is the InChIKey of 3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(3-hydroxypropyl)-6-propan-2-yl-1,3-oxazinan-2-one?
The InChIKey is KRBREMATVPPJCS-PIVQAISJSA-N. The full InChI is InChI=1S/C18H26ClNO3/c1-13(2)18(9-4-12-21)10-11-20(17(22)23-18)14(3)15-5-7-16(19)8-6-15/h5-8,13-14,21H,4,9-12H2,1-3H3/t14-,18?/m0/s1.
What are the key properties of 3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(3-hydroxypropyl)-6-propan-2-yl-1,3-oxazinan-2-one?
3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(3-hydroxypropyl)-6-propan-2-yl-1,3-oxazinan-2-one has a molecular weight of 339.86 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(3-hydroxypropyl)-6-propan-2-yl-1,3-oxazinan-2-one is sourced from PubChem (CID 58109540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).