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

C12H20N2O3 — CID 115560898

IUPAC3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-2-methylpropanoic acid
SMILESCC(CNC(=O)N1CC2CCCC2C1)C(=O)O
InChIInChI=1S/C12H20N2O3/c1-8(11(15)16)5-13-12(17)14-6-9-3-2-4-10(9)7-14/h8-10H,2-7H2,1H3,(H,13,17)(H,15,16)
InChIKeyVANUDVRTQSCPNF-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.15
Rot. Bonds3

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

3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-2-methylpropanoic acid (PubChem CID 115560898) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-2-methylpropanoic acid
PubChem CID115560898
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-2-methylpropanoic acid
SMILESCC(CNC(=O)N1CC2CCCC2C1)C(=O)O
InChIInChI=1S/C12H20N2O3/c1-8(11(15)16)5-13-12(17)14-6-9-3-2-4-10(9)7-14/h8-10H,2-7H2,1H3,(H,13,17)(H,15,16)
InChIKeyVANUDVRTQSCPNF-UHFFFAOYSA-N
XLogP1.15
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-2-methylpropanoic acid with MolForge

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Related Compounds

2-methyl-3-[(3,4,5-trimethylpiperazine-1-carbonyl)amino]propanoic acid
CID 114538694
3-[[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]-2-methylpropanoic acid
CID 104959652
3-(azocane-1-carbonylamino)-2-methylpropanoic acid
CID 62669756
3-(azepane-1-carbonylamino)-2-methylpropanoic acid
CID 62671321
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonylamino)-2-methylpropanoic acid
CID 65319645
3-[(4-hydroxypiperidine-1-carbonyl)amino]-2-methylpropanoic acid
CID 62670284
2-methyl-3-[(4-propan-2-ylpiperidine-1-carbonyl)amino]propanoic acid
CID 103500221
(2S)-2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)butanedioic acid
CID 115560906
(2S)-2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-3-hydroxypropanoic acid
CID 115560817
4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid
CID 141181267
(2S,3R)-2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-3-hydroxybutanoic acid
CID 104966476
4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)pentanoic acid
CID 113335954

Frequently Asked Questions

What is the IUPAC name of 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-2-methylpropanoic acid?
The IUPAC name of 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-2-methylpropanoic acid (CID 115560898) is 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-2-methylpropanoic acid.
What is the SMILES notation for 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-2-methylpropanoic acid?
The canonical SMILES for 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-2-methylpropanoic acid is CC(CNC(=O)N1CC2CCCC2C1)C(=O)O.
What is the InChIKey of 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-2-methylpropanoic acid?
The InChIKey is VANUDVRTQSCPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-8(11(15)16)5-13-12(17)14-6-9-3-2-4-10(9)7-14/h8-10H,2-7H2,1H3,(H,13,17)(H,15,16).
What are the key properties of 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-2-methylpropanoic acid?
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-2-methylpropanoic acid has a molecular weight of 240.30 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-2-methylpropanoic acid is sourced from PubChem (CID 115560898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).