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

C20H27NO2 — CID 122045055

IUPAC(3aS,6aR)-2-(3-methyl-3-phenylcyclopentyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCC1(c2ccccc2)CCC(N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)C1
InChIInChI=1S/C20H27NO2/c1-19(15-6-3-2-4-7-15)11-9-17(12-19)21-13-16-8-5-10-20(16,14-21)18(22)23/h2-4,6-7,16-17H,5,8-14H2,1H3,(H,22,23)/t16-,17?,19?,20+/m0/s1
InChIKeyUCQYQABZRORNBF-CLPROHDKSA-N
MW313.44 g/mol
LogP3.68
Rot. Bonds3

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

(3aS,6aR)-2-(3-methyl-3-phenylcyclopentyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122045055) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is (3aS,6aR)-2-(3-methyl-3-phenylcyclopentyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-(3-methyl-3-phenylcyclopentyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122045055
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Name(3aS,6aR)-2-(3-methyl-3-phenylcyclopentyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCC1(c2ccccc2)CCC(N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)C1
InChIInChI=1S/C20H27NO2/c1-19(15-6-3-2-4-7-15)11-9-17(12-19)21-13-16-8-5-10-20(16,14-21)18(22)23/h2-4,6-7,16-17H,5,8-14H2,1H3,(H,22,23)/t16-,17?,19?,20+/m0/s1
InChIKeyUCQYQABZRORNBF-CLPROHDKSA-N
XLogP3.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.68
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-methyl-3-phenylcyclopentyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-(3-methyl-3-phenylcyclopentyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122045055) is (3aS,6aR)-2-(3-methyl-3-phenylcyclopentyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-(3-methyl-3-phenylcyclopentyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-(3-methyl-3-phenylcyclopentyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is CC1(c2ccccc2)CCC(N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)C1.
What is the InChIKey of (3aS,6aR)-2-(3-methyl-3-phenylcyclopentyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is UCQYQABZRORNBF-CLPROHDKSA-N. The full InChI is InChI=1S/C20H27NO2/c1-19(15-6-3-2-4-7-15)11-9-17(12-19)21-13-16-8-5-10-20(16,14-21)18(22)23/h2-4,6-7,16-17H,5,8-14H2,1H3,(H,22,23)/t16-,17?,19?,20+/m0/s1.
What are the key properties of (3aS,6aR)-2-(3-methyl-3-phenylcyclopentyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-(3-methyl-3-phenylcyclopentyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 313.44 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-(3-methyl-3-phenylcyclopentyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122045055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).