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

C17H20N6O3 — CID 122075651

IUPAC(3aS,6aR)-2-[[4-methyl-3-(tetrazol-1-yl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCc1ccc(NC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)cc1-n1cnnn1
InChIInChI=1S/C17H20N6O3/c1-11-4-5-13(7-14(11)23-10-18-20-21-23)19-16(26)22-8-12-3-2-6-17(12,9-22)15(24)25/h4-5,7,10,12H,2-3,6,8-9H2,1H3,(H,19,26)(H,24,25)/t12-,17+/m0/s1
InChIKeyASNGYAJQWSSCTQ-YVEFUNNKSA-N
MW356.39 g/mol
LogP1.69
Rot. Bonds3

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

(3aS,6aR)-2-[[4-methyl-3-(tetrazol-1-yl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122075651) has the molecular formula C17H20N6O3 and a molecular weight of 356.39 g/mol. Its IUPAC name is (3aS,6aR)-2-[[4-methyl-3-(tetrazol-1-yl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[[4-methyl-3-(tetrazol-1-yl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122075651
Molecular FormulaC17H20N6O3
Molecular Weight356.39 g/mol
Exact Mass356.16
IUPAC Name(3aS,6aR)-2-[[4-methyl-3-(tetrazol-1-yl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCc1ccc(NC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)cc1-n1cnnn1
InChIInChI=1S/C17H20N6O3/c1-11-4-5-13(7-14(11)23-10-18-20-21-23)19-16(26)22-8-12-3-2-6-17(12,9-22)15(24)25/h4-5,7,10,12H,2-3,6,8-9H2,1H3,(H,19,26)(H,24,25)/t12-,17+/m0/s1
InChIKeyASNGYAJQWSSCTQ-YVEFUNNKSA-N
XLogP1.69
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3aS,6aR)-2-[(3,4-dimethylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073465
(3aS,6aR)-2-[(3,5-dimethylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073777
(3aS,6aR)-2-[(3-methyl-4-nitrophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122088998
(3aS,6aR)-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122086104
4-(cyclopropanecarbonyl)-N-[4-methyl-3-(tetrazol-1-yl)phenyl]piperazine-1-carboxamide
CID 55697259
(3aS,6aR)-2-(naphthalen-2-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073556
(3aS,6aR)-2-(pyridazin-4-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122095165
(3aS,6aR)-2-[(4-chlorophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073559
(3aS,6aR)-2-[(8-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122094303
(3aS,6aR)-2-[[2-methyl-5-(methylcarbamoyl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122075534
(3aS,6aR)-2-[(4-methyl-1H-indazol-6-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122088362
(3aS,6aR)-2-[[4-(4-methylpyrimidin-2-yl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122084795

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[[4-methyl-3-(tetrazol-1-yl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[[4-methyl-3-(tetrazol-1-yl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122075651) is (3aS,6aR)-2-[[4-methyl-3-(tetrazol-1-yl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[[4-methyl-3-(tetrazol-1-yl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[[4-methyl-3-(tetrazol-1-yl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is Cc1ccc(NC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)cc1-n1cnnn1.
What is the InChIKey of (3aS,6aR)-2-[[4-methyl-3-(tetrazol-1-yl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is ASNGYAJQWSSCTQ-YVEFUNNKSA-N. The full InChI is InChI=1S/C17H20N6O3/c1-11-4-5-13(7-14(11)23-10-18-20-21-23)19-16(26)22-8-12-3-2-6-17(12,9-22)15(24)25/h4-5,7,10,12H,2-3,6,8-9H2,1H3,(H,19,26)(H,24,25)/t12-,17+/m0/s1.
What are the key properties of (3aS,6aR)-2-[[4-methyl-3-(tetrazol-1-yl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[[4-methyl-3-(tetrazol-1-yl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 356.39 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[[4-methyl-3-(tetrazol-1-yl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122075651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).