(2S,3R)-2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-3-hydroxybutanoic acid

C12H20N2O4 — CID 104966476

IUPAC(2S,3R)-2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)N1CC2CCCC2C1)C(=O)O
InChIInChI=1S/C12H20N2O4/c1-7(15)10(11(16)17)13-12(18)14-5-8-3-2-4-9(8)6-14/h7-10,15H,2-6H2,1H3,(H,13,18)(H,16,17)/t7-,8?,9?,10+/m1/s1
InChIKeyMFDFWYKBQLMJSH-WOOKNIGNSA-N
MW256.30 g/mol
LogP0.26
Rot. Bonds3

About (2S,3R)-2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-3-hydroxybutanoic acid

(2S,3R)-2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-3-hydroxybutanoic acid (PubChem CID 104966476) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is (2S,3R)-2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-3-hydroxybutanoic acid
PubChem CID104966476
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name(2S,3R)-2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)N1CC2CCCC2C1)C(=O)O
InChIInChI=1S/C12H20N2O4/c1-7(15)10(11(16)17)13-12(18)14-5-8-3-2-4-9(8)6-14/h7-10,15H,2-6H2,1H3,(H,13,18)(H,16,17)/t7-,8?,9?,10+/m1/s1
InChIKeyMFDFWYKBQLMJSH-WOOKNIGNSA-N
XLogP0.26
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3R)-2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-3-hydroxybutanoic acid
CID 106670572
3-hydroxy-2-[(3-methylpyrrolidine-1-carbonyl)amino]butanoic acid
CID 61226028
(2S,3R)-2-[(3-aminopiperidine-1-carbonyl)amino]-3-hydroxybutanoic acid
CID 104965949
(2S,3R)-2-[(2,6-dimethylpiperidine-1-carbonyl)amino]-3-hydroxybutanoic acid
CID 104935278
(2S,3R)-3-hydroxy-2-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]butanoic acid
CID 104966525
4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)pentanoic acid
CID 113335954
(2S,3R)-2-[(4-cyclopentylpiperazine-1-carbonyl)amino]-3-hydroxybutanoic acid
CID 104966194
(2S,3R)-3-hydroxy-2-[[3-(methylcarbamoyl)piperidine-1-carbonyl]amino]butanoic acid
CID 103197172
(2S,3R)-3-hydroxy-2-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid
CID 104966362
3-hydroxy-2-[(3-methoxycarbonylpiperidine-1-carbonyl)amino]butanoic acid
CID 115535272
(2S)-2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-3-hydroxypropanoic acid
CID 115560817
(2S)-2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)butanedioic acid
CID 115560906

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-3-hydroxybutanoic acid (CID 104966476) is (2S,3R)-2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-3-hydroxybutanoic acid is C[C@@H](O)[C@H](NC(=O)N1CC2CCCC2C1)C(=O)O.
What is the InChIKey of (2S,3R)-2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-3-hydroxybutanoic acid?
The InChIKey is MFDFWYKBQLMJSH-WOOKNIGNSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-7(15)10(11(16)17)13-12(18)14-5-8-3-2-4-9(8)6-14/h7-10,15H,2-6H2,1H3,(H,13,18)(H,16,17)/t7-,8?,9?,10+/m1/s1.
What are the key properties of (2S,3R)-2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-3-hydroxybutanoic acid?
(2S,3R)-2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-3-hydroxybutanoic acid has a molecular weight of 256.30 g/mol, XLogP of 0.26, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-3-hydroxybutanoic acid is sourced from PubChem (CID 104966476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).