(3aS,6aR)-2-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride

C15H24ClN3O2 — CID 120680608

IUPAC(3aS,6aR)-2-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
SMILESCC(C)n1ccc(CN2C[C@@H]3CCC[C@@]3(C(=O)O)C2)n1.Cl
InChIInChI=1S/C15H23N3O2.ClH/c1-11(2)18-7-5-13(16-18)9-17-8-12-4-3-6-15(12,10-17)14(19)20;/h5,7,11-12H,3-4,6,8-10H2,1-2H3,(H,19,20);1H/t12-,15+;/m0./s1
InChIKeyJDCVEUYMTPNNMS-SBKWZQTDSA-N
MW313.83 g/mol
LogP2.57
Rot. Bonds4

About (3aS,6aR)-2-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride

(3aS,6aR)-2-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride (PubChem CID 120680608) has the molecular formula C15H24ClN3O2 and a molecular weight of 313.83 g/mol. Its IUPAC name is (3aS,6aR)-2-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3aS,6aR)-2-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
PubChem CID120680608
Molecular FormulaC15H24ClN3O2
Molecular Weight313.83 g/mol
Exact Mass313.16
IUPAC Name(3aS,6aR)-2-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
SMILESCC(C)n1ccc(CN2C[C@@H]3CCC[C@@]3(C(=O)O)C2)n1.Cl
InChIInChI=1S/C15H23N3O2.ClH/c1-11(2)18-7-5-13(16-18)9-17-8-12-4-3-6-15(12,10-17)14(19)20;/h5,7,11-12H,3-4,6,8-10H2,1-2H3,(H,19,20);1H/t12-,15+;/m0./s1
InChIKeyJDCVEUYMTPNNMS-SBKWZQTDSA-N
XLogP2.57
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.83
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,6aR)-2-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride with MolForge

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Related Compounds

(3aS,6aR)-2-[2-oxo-2-(propan-2-ylamino)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120680249
(3aS,6aR)-2-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680021
3-ethyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]piperidine-3-carboxylic acid
CID 64773302
(3aS,6aR)-2-[(4-carbamoylphenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681000
(3aS,6aR)-2-[(3,5-dimethoxyphenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045076
(3aS,6aR)-2-[[4-(3,5-dimethylphenyl)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045388
(3aS,6aR)-2-[(4-fluoro-2-methylphenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045321
(3aS,6aR)-2-[[2-(2-methylphenyl)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045297
(3aS,6aR)-2-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045379
(3aS,6aR)-2-[[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680098
(3aS,6aR)-2-[[4-(2-methoxyethoxy)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045354
(3aS,6aR)-2-[[4-(4-methylphenyl)sulfonylphenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679980

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride?
The IUPAC name of (3aS,6aR)-2-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride (CID 120680608) is (3aS,6aR)-2-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride.
What is the SMILES notation for (3aS,6aR)-2-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride?
The canonical SMILES for (3aS,6aR)-2-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride is CC(C)n1ccc(CN2C[C@@H]3CCC[C@@]3(C(=O)O)C2)n1.Cl.
What is the InChIKey of (3aS,6aR)-2-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride?
The InChIKey is JDCVEUYMTPNNMS-SBKWZQTDSA-N. The full InChI is InChI=1S/C15H23N3O2.ClH/c1-11(2)18-7-5-13(16-18)9-17-8-12-4-3-6-15(12,10-17)14(19)20;/h5,7,11-12H,3-4,6,8-10H2,1-2H3,(H,19,20);1H/t12-,15+;/m0./s1.
What are the key properties of (3aS,6aR)-2-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride?
(3aS,6aR)-2-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride has a molecular weight of 313.83 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride is sourced from PubChem (CID 120680608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).