2-[(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)methyl]-2-methylbutanoic acid

C14H24N2O3 — CID 102893529

IUPAC2-[(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)methyl]-2-methylbutanoic acid
SMILESCCC(C)(CNC(=O)C1NCC2CCCC21)C(=O)O
InChIInChI=1S/C14H24N2O3/c1-3-14(2,13(18)19)8-16-12(17)11-10-6-4-5-9(10)7-15-11/h9-11,15H,3-8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyZOFFGJMZZSQISR-UHFFFAOYSA-N
MW268.36 g/mol
LogP0.99
Rot. Bonds5

About 2-[(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)methyl]-2-methylbutanoic acid

2-[(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)methyl]-2-methylbutanoic acid (PubChem CID 102893529) has the molecular formula C14H24N2O3 and a molecular weight of 268.36 g/mol. Its IUPAC name is 2-[(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)methyl]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)methyl]-2-methylbutanoic acid
PubChem CID102893529
Molecular FormulaC14H24N2O3
Molecular Weight268.36 g/mol
Exact Mass268.18
IUPAC Name2-[(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)methyl]-2-methylbutanoic acid
SMILESCCC(C)(CNC(=O)C1NCC2CCCC21)C(=O)O
InChIInChI=1S/C14H24N2O3/c1-3-14(2,13(18)19)8-16-12(17)11-10-6-4-5-9(10)7-15-11/h9-11,15H,3-8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyZOFFGJMZZSQISR-UHFFFAOYSA-N
XLogP0.99
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)methyl]-2-methylbutanoic acid with MolForge

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Related Compounds

N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 106148501
2-methyl-2-[[[(2R)-pyrrolidine-2-carbonyl]amino]methyl]butanoic acid
CID 104901372
N-(2-methylpropyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102890096
N-(2-methylprop-2-enyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102893920
N-[2-(cyclopropanecarbonylamino)ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102893774
N-(2-methoxyethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102890092
N-(2-butoxyethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102892280
N-(2-ethoxypropyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102893761
N-methylsulfonyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 103287388
N-(2,2-dicyclopropylethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102893257
(3R,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylic acid
CID 13232017
7-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)heptanoic acid
CID 102892142

Frequently Asked Questions

What is the IUPAC name of 2-[(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)methyl]-2-methylbutanoic acid?
The IUPAC name of 2-[(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)methyl]-2-methylbutanoic acid (CID 102893529) is 2-[(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)methyl]-2-methylbutanoic acid.
What is the SMILES notation for 2-[(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)methyl]-2-methylbutanoic acid?
The canonical SMILES for 2-[(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)methyl]-2-methylbutanoic acid is CCC(C)(CNC(=O)C1NCC2CCCC21)C(=O)O.
What is the InChIKey of 2-[(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)methyl]-2-methylbutanoic acid?
The InChIKey is ZOFFGJMZZSQISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3/c1-3-14(2,13(18)19)8-16-12(17)11-10-6-4-5-9(10)7-15-11/h9-11,15H,3-8H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-[(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)methyl]-2-methylbutanoic acid?
2-[(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)methyl]-2-methylbutanoic acid has a molecular weight of 268.36 g/mol, XLogP of 0.99, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)methyl]-2-methylbutanoic acid is sourced from PubChem (CID 102893529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).