1-[4-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]phenyl]pyrrolidin-2-one

C19H24N2O4 — CID 154567800

IUPAC1-[4-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]phenyl]pyrrolidin-2-one
SMILESO=C1CCCN1c1ccc(C(=O)N2CCOC3C[C@H](CO)C[C@@H]32)cc1
InChIInChI=1S/C19H24N2O4/c22-12-13-10-16-17(11-13)25-9-8-21(16)19(24)14-3-5-15(6-4-14)20-7-1-2-18(20)23/h3-6,13,16-17,22H,1-2,7-12H2/t13-,16+,17?/m1/s1
InChIKeyNPOCOZAUWFVIDW-WBTZKQGOSA-N
MW344.41 g/mol
LogP1.43
Rot. Bonds3

About 1-[4-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]phenyl]pyrrolidin-2-one

1-[4-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]phenyl]pyrrolidin-2-one (PubChem CID 154567800) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is 1-[4-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]phenyl]pyrrolidin-2-one
PubChem CID154567800
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Name1-[4-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]phenyl]pyrrolidin-2-one
SMILESO=C1CCCN1c1ccc(C(=O)N2CCOC3C[C@H](CO)C[C@@H]32)cc1
InChIInChI=1S/C19H24N2O4/c22-12-13-10-16-17(11-13)25-9-8-21(16)19(24)14-3-5-15(6-4-14)20-7-1-2-18(20)23/h3-6,13,16-17,22H,1-2,7-12H2/t13-,16+,17?/m1/s1
InChIKeyNPOCOZAUWFVIDW-WBTZKQGOSA-N
XLogP1.43
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]phenyl]pyrrolidin-2-one with MolForge

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Related Compounds

1-[4-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine-4-carbonyl)phenyl]pyrrolidin-2-one
CID 110308303
2-[4-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]phenyl]-5-propyl-1H-pyrazol-3-one
CID 172897401
[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 172896627
[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[4-(1,3-oxazol-5-yl)phenyl]methanone
CID 172896495
1-[4-[2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-oxoethyl]phenyl]pyrrolidin-2-one
CID 94487256
1-[4-[2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-oxoethyl]phenyl]pyrrolidin-2-one
CID 94487253
[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1,3-benzothiazol-6-yl)methanone
CID 172896544
1-[4-(2-ethylmorpholine-4-carbonyl)phenyl]pyrrolidin-2-one
CID 42943561
1-[4-(2-ethylpyrrolidine-1-carbonyl)phenyl]pyrrolidin-2-one
CID 110619098
4-[4-(2-oxopiperidin-1-yl)benzoyl]morpholine-2-carboxylic acid
CID 126793187
1-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
CID 154567204
5-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]-1-methylpyrrole-3-carbonitrile
CID 172897134

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]phenyl]pyrrolidin-2-one (CID 154567800) is 1-[4-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]phenyl]pyrrolidin-2-one is O=C1CCCN1c1ccc(C(=O)N2CCOC3C[C@H](CO)C[C@@H]32)cc1.
What is the InChIKey of 1-[4-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]phenyl]pyrrolidin-2-one?
The InChIKey is NPOCOZAUWFVIDW-WBTZKQGOSA-N. The full InChI is InChI=1S/C19H24N2O4/c22-12-13-10-16-17(11-13)25-9-8-21(16)19(24)14-3-5-15(6-4-14)20-7-1-2-18(20)23/h3-6,13,16-17,22H,1-2,7-12H2/t13-,16+,17?/m1/s1.
What are the key properties of 1-[4-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]phenyl]pyrrolidin-2-one?
1-[4-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]phenyl]pyrrolidin-2-one has a molecular weight of 344.41 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 154567800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).