(3aR,4R,7aR)-4-chloro-3-(4-methoxyphenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one

C14H16ClNO3 — CID 132544966

IUPAC(3aR,4R,7aR)-4-chloro-3-(4-methoxyphenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
SMILESCOc1ccc(N2C(=O)O[C@@H]3CCC[C@@H](Cl)[C@@H]32)cc1
InChIInChI=1S/C14H16ClNO3/c1-18-10-7-5-9(6-8-10)16-13-11(15)3-2-4-12(13)19-14(16)17/h5-8,11-13H,2-4H2,1H3/t11-,12-,13+/m1/s1
InChIKeyVLRSBPQAMNTZRV-UPJWGTAASA-N
MW281.74 g/mol
LogP3.18
Rot. Bonds2

About (3aR,4R,7aR)-4-chloro-3-(4-methoxyphenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one

(3aR,4R,7aR)-4-chloro-3-(4-methoxyphenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one (PubChem CID 132544966) has the molecular formula C14H16ClNO3 and a molecular weight of 281.74 g/mol. Its IUPAC name is (3aR,4R,7aR)-4-chloro-3-(4-methoxyphenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name(3aR,4R,7aR)-4-chloro-3-(4-methoxyphenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
PubChem CID132544966
Molecular FormulaC14H16ClNO3
Molecular Weight281.74 g/mol
Exact Mass281.08
IUPAC Name(3aR,4R,7aR)-4-chloro-3-(4-methoxyphenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
SMILESCOc1ccc(N2C(=O)O[C@@H]3CCC[C@@H](Cl)[C@@H]32)cc1
InChIInChI=1S/C14H16ClNO3/c1-18-10-7-5-9(6-8-10)16-13-11(15)3-2-4-12(13)19-14(16)17/h5-8,11-13H,2-4H2,1H3/t11-,12-,13+/m1/s1
InChIKeyVLRSBPQAMNTZRV-UPJWGTAASA-N
XLogP3.18
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 102496056
(4R,5R)-1,3,4,5-tetrakis(4-methoxyphenyl)imidazolidin-2-one
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CID 117010945
2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]octan-3-one
CID 54072038
(3S,4R)-3-hydroxy-1,4-bis(4-methoxyphenyl)azetidin-2-one
CID 11392395
(4R)-1-(4-methoxyphenyl)-3-methyl-4-[(2S,3S)-3-methyloxiran-2-yl]azetidin-2-one
CID 44596638
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CID 585094
6-(aminomethyl)-3-(4-methoxyphenyl)-1,3-oxazinan-2-one
CID 117010770
(4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-1-(4-methoxyphenyl)-3,3-dimethylazetidin-2-one
CID 44596536
1,2-bis(4-methoxyphenyl)-2-azaspiro[3.4]octan-3-one
CID 2945930

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7aR)-4-chloro-3-(4-methoxyphenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
The IUPAC name of (3aR,4R,7aR)-4-chloro-3-(4-methoxyphenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one (CID 132544966) is (3aR,4R,7aR)-4-chloro-3-(4-methoxyphenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one.
What is the SMILES notation for (3aR,4R,7aR)-4-chloro-3-(4-methoxyphenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
The canonical SMILES for (3aR,4R,7aR)-4-chloro-3-(4-methoxyphenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one is COc1ccc(N2C(=O)O[C@@H]3CCC[C@@H](Cl)[C@@H]32)cc1.
What is the InChIKey of (3aR,4R,7aR)-4-chloro-3-(4-methoxyphenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
The InChIKey is VLRSBPQAMNTZRV-UPJWGTAASA-N. The full InChI is InChI=1S/C14H16ClNO3/c1-18-10-7-5-9(6-8-10)16-13-11(15)3-2-4-12(13)19-14(16)17/h5-8,11-13H,2-4H2,1H3/t11-,12-,13+/m1/s1.
What are the key properties of (3aR,4R,7aR)-4-chloro-3-(4-methoxyphenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
(3aR,4R,7aR)-4-chloro-3-(4-methoxyphenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one has a molecular weight of 281.74 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7aR)-4-chloro-3-(4-methoxyphenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one is sourced from PubChem (CID 132544966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).