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

C18H21N5O3 — CID 120683366

IUPAC(3aS,6aR)-2-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCc1ccc(-c2nnn(CC(=O)N3C[C@@H]4CCC[C@@]4(C(=O)O)C3)n2)cc1
InChIInChI=1S/C18H21N5O3/c1-12-4-6-13(7-5-12)16-19-21-23(20-16)10-15(24)22-9-14-3-2-8-18(14,11-22)17(25)26/h4-7,14H,2-3,8-11H2,1H3,(H,25,26)/t14-,18+/m0/s1
InChIKeyFQBRSFMAGPTQFX-KBXCAEBGSA-N
MW355.40 g/mol
LogP1.36
Rot. Bonds4

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

(3aS,6aR)-2-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120683366) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is (3aS,6aR)-2-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120683366
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Name(3aS,6aR)-2-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCc1ccc(-c2nnn(CC(=O)N3C[C@@H]4CCC[C@@]4(C(=O)O)C3)n2)cc1
InChIInChI=1S/C18H21N5O3/c1-12-4-6-13(7-5-12)16-19-21-23(20-16)10-15(24)22-9-14-3-2-8-18(14,11-22)17(25)26/h4-7,14H,2-3,8-11H2,1H3,(H,25,26)/t14-,18+/m0/s1
InChIKeyFQBRSFMAGPTQFX-KBXCAEBGSA-N
XLogP1.36
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aS,6aR)-2-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3aS,6aR)-2-[2-(2-methylbenzimidazol-1-yl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683459
(3aS,6aR)-2-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120684023
(3aS,6aR)-2-[3-(3-methylphenyl)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682246
(3aS,6aR)-2-[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683266
(3aS,6aR)-2-[2-(2-ethylbenzimidazol-1-yl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683774
(3aS,6aR)-2-(5-methylpyridine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682254
(3aS,6aR)-2-[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682524
(3aS,6aR)-2-[[4-(4-methylpyrimidin-2-yl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122084795
1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-(5-phenyltetrazol-2-yl)ethanone
CID 9262794
(3aS,6aR)-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122000016
(3aS,6aR)-2-[5-(3-methylphenoxy)pentanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682459
(3aS,6aR)-2-(2-ethoxyacetyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683191

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120683366) is (3aS,6aR)-2-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is Cc1ccc(-c2nnn(CC(=O)N3C[C@@H]4CCC[C@@]4(C(=O)O)C3)n2)cc1.
What is the InChIKey of (3aS,6aR)-2-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is FQBRSFMAGPTQFX-KBXCAEBGSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-12-4-6-13(7-5-12)16-19-21-23(20-16)10-15(24)22-9-14-3-2-8-18(14,11-22)17(25)26/h4-7,14H,2-3,8-11H2,1H3,(H,25,26)/t14-,18+/m0/s1.
What are the key properties of (3aS,6aR)-2-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 355.40 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120683366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).