4-[3-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-oxopropyl]benzoic acid

C17H21NO4 — CID 125148045

IUPAC4-[3-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-oxopropyl]benzoic acid
SMILESO=C(O)c1ccc(CCC(=O)N2CCO[C@H]3CCC[C@H]32)cc1
InChIInChI=1S/C17H21NO4/c19-16(18-10-11-22-15-3-1-2-14(15)18)9-6-12-4-7-13(8-5-12)17(20)21/h4-5,7-8,14-15H,1-3,6,9-11H2,(H,20,21)/t14-,15+/m1/s1
InChIKeyGKXMKQGXYOXMKM-CABCVRRESA-N
MW303.36 g/mol
LogP2.10
Rot. Bonds4

About 4-[3-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-oxopropyl]benzoic acid

4-[3-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-oxopropyl]benzoic acid (PubChem CID 125148045) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 4-[3-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-oxopropyl]benzoic acid
PubChem CID125148045
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name4-[3-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-oxopropyl]benzoic acid
SMILESO=C(O)c1ccc(CCC(=O)N2CCO[C@H]3CCC[C@H]32)cc1
InChIInChI=1S/C17H21NO4/c19-16(18-10-11-22-15-3-1-2-14(15)18)9-6-12-4-7-13(8-5-12)17(20)21/h4-5,7-8,14-15H,1-3,6,9-11H2,(H,20,21)/t14-,15+/m1/s1
InChIKeyGKXMKQGXYOXMKM-CABCVRRESA-N
XLogP2.10
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[3-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-oxopropyl]benzoic acid with MolForge

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Related Compounds

1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one
CID 94487032
4-[3-[(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-[1,4]dioxino[2,3-c]pyridin-6-yl]-3-oxopropyl]benzoic acid
CID 154868443
1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-5-phenylpentane-1,5-dione
CID 135103785
3-phenyl-1-(9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl)propan-1-one
CID 131641526
3-phenyl-1-[(1R,6R,9S)-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]propan-1-one
CID 98811924
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[4-(aminomethyl)phenyl]methanone
CID 60947041
1-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 94487317
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(4-aminophenyl)ethanone;hydrochloride
CID 119733972
4-[3-oxo-3-(2-propan-2-ylpyrrolidin-1-yl)propyl]benzoic acid
CID 119180819
4-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]benzoic acid
CID 82071367
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(benzenesulfonyl)propan-1-one
CID 110312366
1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 94486729

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-oxopropyl]benzoic acid?
The IUPAC name of 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) is 4-[3-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-oxopropyl]benzoic acid is O=C(O)c1ccc(CCC(=O)N2CCO[C@H]3CCC[C@H]32)cc1.
What is the InChIKey of 4-[3-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-oxopropyl]benzoic acid?
The InChIKey is GKXMKQGXYOXMKM-CABCVRRESA-N. The full InChI is InChI=1S/C17H21NO4/c19-16(18-10-11-22-15-3-1-2-14(15)18)9-6-12-4-7-13(8-5-12)17(20)21/h4-5,7-8,14-15H,1-3,6,9-11H2,(H,20,21)/t14-,15+/m1/s1.
What are the key properties of 4-[3-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-oxopropyl]benzoic acid?
4-[3-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-oxopropyl]benzoic acid has a molecular weight of 303.36 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 125148045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).