(3aR,7aS)-3-(3-phenylpropanoyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one

C16H19NO3 — CID 101144665

IUPAC(3aR,7aS)-3-(3-phenylpropanoyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
SMILESO=C(CCc1ccccc1)N1C(=O)O[C@H]2CCCC[C@H]21
InChIInChI=1S/C16H19NO3/c18-15(11-10-12-6-2-1-3-7-12)17-13-8-4-5-9-14(13)20-16(17)19/h1-3,6-7,13-14H,4-5,8-11H2/t13-,14+/m1/s1
InChIKeyRIVZEYMOUGLXTN-KGLIPLIRSA-N
MW273.33 g/mol
LogP2.91
Rot. Bonds3

About (3aR,7aS)-3-(3-phenylpropanoyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one

(3aR,7aS)-3-(3-phenylpropanoyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one (PubChem CID 101144665) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is (3aR,7aS)-3-(3-phenylpropanoyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name(3aR,7aS)-3-(3-phenylpropanoyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
PubChem CID101144665
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name(3aR,7aS)-3-(3-phenylpropanoyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
SMILESO=C(CCc1ccccc1)N1C(=O)O[C@H]2CCCC[C@H]21
InChIInChI=1S/C16H19NO3/c18-15(11-10-12-6-2-1-3-7-12)17-13-8-4-5-9-14(13)20-16(17)19/h1-3,6-7,13-14H,4-5,8-11H2/t13-,14+/m1/s1
InChIKeyRIVZEYMOUGLXTN-KGLIPLIRSA-N
XLogP2.91
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aR,7aS)-3-(3-phenylpropanoyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one with MolForge

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Related Compounds

(2R)-1-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-2-methyl-4-phenylbutane-1,3-dione
CID 101144692
(3aS,7aR)-3-benzylsulfanyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
CID 101368046
(4S)-4-methyl-3-(3-phenylpropanoyl)-1,3-oxazolidine-2,5-dione
CID 59119731
(3aS)-3-benzylsulfinyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
CID 134865527
(4R)-3-(3-phenylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11010755
3-(3-phenylpropanoyl)-7-oxa-3-azabicyclo[4.1.0]heptan-2-one
CID 46937357
(4aR,8aS)-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxazine-2,4-dione
CID 13445150
(4R)-4-benzyl-3-[3-(4-chlorophenyl)propanoyl]-1,3-oxazolidin-2-one
CID 69077529
3-phenyl-1-[(2S)-2-piperidin-4-ylpyrrolidin-1-yl]propan-1-one
CID 93394731
(4R)-4-benzyl-3-[3-(4-bromophenyl)propanoyl]-1,3-oxazolidin-2-one
CID 57045887
benzyl (3aS,7aS)-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate
CID 10891094
4-[3-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-oxopropyl]benzoic acid
CID 125148045

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-3-(3-phenylpropanoyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
The IUPAC name of (3aR,7aS)-3-(3-phenylpropanoyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one (CID 101144665) is (3aR,7aS)-3-(3-phenylpropanoyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one.
What is the SMILES notation for (3aR,7aS)-3-(3-phenylpropanoyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
The canonical SMILES for (3aR,7aS)-3-(3-phenylpropanoyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one is O=C(CCc1ccccc1)N1C(=O)O[C@H]2CCCC[C@H]21.
What is the InChIKey of (3aR,7aS)-3-(3-phenylpropanoyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
The InChIKey is RIVZEYMOUGLXTN-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H19NO3/c18-15(11-10-12-6-2-1-3-7-12)17-13-8-4-5-9-14(13)20-16(17)19/h1-3,6-7,13-14H,4-5,8-11H2/t13-,14+/m1/s1.
What are the key properties of (3aR,7aS)-3-(3-phenylpropanoyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
(3aR,7aS)-3-(3-phenylpropanoyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one has a molecular weight of 273.33 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-3-(3-phenylpropanoyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one is sourced from PubChem (CID 101144665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).