4-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2,3-dimethyl-4-oxobut-2-enoic acid

C13H19NO4 — CID 113399157

IUPAC4-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)N1CC2CCC(O)C2C1
InChIInChI=1S/C13H19NO4/c1-7(8(2)13(17)18)12(16)14-5-9-3-4-11(15)10(9)6-14/h9-11,15H,3-6H2,1-2H3,(H,17,18)
InChIKeyNVJFXJQRZVOMRW-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.64
Rot. Bonds2

About 4-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2,3-dimethyl-4-oxobut-2-enoic acid

4-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 113399157) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 4-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID113399157
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name4-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)N1CC2CCC(O)C2C1
InChIInChI=1S/C13H19NO4/c1-7(8(2)13(17)18)12(16)14-5-9-3-4-11(15)10(9)6-14/h9-11,15H,3-6H2,1-2H3,(H,17,18)
InChIKeyNVJFXJQRZVOMRW-UHFFFAOYSA-N
XLogP0.64
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2,3-dimethyl-4-oxobut-2-enoic acid with MolForge

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Related Compounds

4-(3,4-dimethylpyrrolidin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 79189100
(2S)-2-amino-1-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3,3-dimethylbutan-1-one
CID 113399194
3-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2,2-dimethyl-3-oxopropanethioamide
CID 113399234
1-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-methylpentan-1-one
CID 114875457
[(3aS,4R,6aR)-4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone
CID 97350655
[(3aS,4S,6aR)-4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone
CID 97350653
[(3aS,4S,6aR)-4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone
CID 170558636
2-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)amino]-3-methoxypropanoic acid
CID 113399333
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992014
(2R)-4-hydroxy-2-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)amino]butanoic acid
CID 107828807
3-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 113399341
1-[[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 113399340

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2,3-dimethyl-4-oxobut-2-enoic acid (CID 113399157) is 4-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2,3-dimethyl-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)N1CC2CCC(O)C2C1.
What is the InChIKey of 4-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is NVJFXJQRZVOMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-7(8(2)13(17)18)12(16)14-5-9-3-4-11(15)10(9)6-14/h9-11,15H,3-6H2,1-2H3,(H,17,18).
What are the key properties of 4-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2,3-dimethyl-4-oxobut-2-enoic acid?
4-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 253.30 g/mol, XLogP of 0.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 113399157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).