2-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)amino]-3-methoxypropanoic acid

C12H20N2O5 — CID 113399333

IUPAC2-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)amino]-3-methoxypropanoic acid
SMILESCOCC(NC(=O)N1CC2CCC(O)C2C1)C(=O)O
InChIInChI=1S/C12H20N2O5/c1-19-6-9(11(16)17)13-12(18)14-4-7-2-3-10(15)8(7)5-14/h7-10,15H,2-6H2,1H3,(H,13,18)(H,16,17)
InChIKeyUDEFSKDOXDAKLE-UHFFFAOYSA-N
MW272.30 g/mol
LogP-0.50
Rot. Bonds4

About 2-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)amino]-3-methoxypropanoic acid

2-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)amino]-3-methoxypropanoic acid (PubChem CID 113399333) has the molecular formula C12H20N2O5 and a molecular weight of 272.30 g/mol. Its IUPAC name is 2-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)amino]-3-methoxypropanoic acid.

Molecular Properties

Compound Name2-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)amino]-3-methoxypropanoic acid
PubChem CID113399333
Molecular FormulaC12H20N2O5
Molecular Weight272.30 g/mol
Exact Mass272.14
IUPAC Name2-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)amino]-3-methoxypropanoic acid
SMILESCOCC(NC(=O)N1CC2CCC(O)C2C1)C(=O)O
InChIInChI=1S/C12H20N2O5/c1-19-6-9(11(16)17)13-12(18)14-4-7-2-3-10(15)8(7)5-14/h7-10,15H,2-6H2,1H3,(H,13,18)(H,16,17)
InChIKeyUDEFSKDOXDAKLE-UHFFFAOYSA-N
XLogP-0.50
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 5-0.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)amino]-3-methoxypropanoic acid with MolForge

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Related Compounds

(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-methoxy-2-[(3-methoxypyrrolidine-1-carbonyl)amino]propanoic acid
CID 103536327
2-[(3-tert-butylpyrrolidine-1-carbonyl)amino]-3-methoxypropanoic acid
CID 113418214
3-methoxy-2-[(4-methoxypiperidine-1-carbonyl)amino]propanoic acid
CID 81084937
3-methoxy-2-(morpholine-4-carbonylamino)propanoic acid
CID 81077004
2-(azepane-1-carbonylamino)-3-methoxypropanoic acid
CID 81077084
2-[[2-(cyclopropylmethylamino)acetyl]amino]-3-methoxypropanoic acid
CID 81078544
2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]-5-methoxypentanoic acid
CID 81082451
2-[(4-hydroxy-4-methylpiperidine-1-carbonyl)amino]-3-methoxypropanoic acid
CID 81115148
(2S)-2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]pentanoic acid
CID 107567840
3-methoxy-2-(1,4-thiazepane-4-carbonylamino)propanoic acid
CID 81084619
2-[(2,5-dimethylmorpholine-4-carbonyl)amino]-3-methoxypropanoic acid
CID 81085268

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)amino]-3-methoxypropanoic acid?
The IUPAC name of 2-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)amino]-3-methoxypropanoic acid (CID 113399333) is 2-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)amino]-3-methoxypropanoic acid.
What is the SMILES notation for 2-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)amino]-3-methoxypropanoic acid?
The canonical SMILES for 2-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)amino]-3-methoxypropanoic acid is COCC(NC(=O)N1CC2CCC(O)C2C1)C(=O)O.
What is the InChIKey of 2-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)amino]-3-methoxypropanoic acid?
The InChIKey is UDEFSKDOXDAKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O5/c1-19-6-9(11(16)17)13-12(18)14-4-7-2-3-10(15)8(7)5-14/h7-10,15H,2-6H2,1H3,(H,13,18)(H,16,17).
What are the key properties of 2-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)amino]-3-methoxypropanoic acid?
2-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)amino]-3-methoxypropanoic acid has a molecular weight of 272.30 g/mol, XLogP of -0.50, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)amino]-3-methoxypropanoic acid is sourced from PubChem (CID 113399333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).