(3aS,6aR)-2-(3,3-dimethylpentyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C15H27NO2 — CID 120680983

IUPAC(3aS,6aR)-2-(3,3-dimethylpentyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCCC(C)(C)CCN1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C15H27NO2/c1-4-14(2,3)8-9-16-10-12-6-5-7-15(12,11-16)13(17)18/h12H,4-11H2,1-3H3,(H,17,18)/t12-,15+/m0/s1
InChIKeyDDOZPCWSMHQFEB-SWLSCSKDSA-N
MW253.39 g/mol
LogP3.00
Rot. Bonds5

About (3aS,6aR)-2-(3,3-dimethylpentyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-(3,3-dimethylpentyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120680983) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is (3aS,6aR)-2-(3,3-dimethylpentyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-(3,3-dimethylpentyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120680983
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Name(3aS,6aR)-2-(3,3-dimethylpentyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCCC(C)(C)CCN1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C15H27NO2/c1-4-14(2,3)8-9-16-10-12-6-5-7-15(12,11-16)13(17)18/h12H,4-11H2,1-3H3,(H,17,18)/t12-,15+/m0/s1
InChIKeyDDOZPCWSMHQFEB-SWLSCSKDSA-N
XLogP3.00
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-(3,3-dimethylpentyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-(3,3-dimethylpentyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120680983) is (3aS,6aR)-2-(3,3-dimethylpentyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-(3,3-dimethylpentyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-(3,3-dimethylpentyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is CCC(C)(C)CCN1C[C@@H]2CCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aR)-2-(3,3-dimethylpentyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is DDOZPCWSMHQFEB-SWLSCSKDSA-N. The full InChI is InChI=1S/C15H27NO2/c1-4-14(2,3)8-9-16-10-12-6-5-7-15(12,11-16)13(17)18/h12H,4-11H2,1-3H3,(H,17,18)/t12-,15+/m0/s1.
What are the key properties of (3aS,6aR)-2-(3,3-dimethylpentyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-(3,3-dimethylpentyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 253.39 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-(3,3-dimethylpentyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120680983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).