(3aS,6aR)-2-(5-oxaspiro[3.5]nonan-8-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C17H26N2O4 — CID 122007075

IUPAC(3aS,6aR)-2-(5-oxaspiro[3.5]nonan-8-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(NC1CCOC2(CCC2)C1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C17H26N2O4/c20-14(21)17-7-1-3-12(17)10-19(11-17)15(22)18-13-4-8-23-16(9-13)5-2-6-16/h12-13H,1-11H2,(H,18,22)(H,20,21)/t12-,13?,17+/m0/s1
InChIKeyCQOPYIWKUACOHF-GFMNRZNCSA-N
MW322.41 g/mol
LogP1.98
Rot. Bonds2

About (3aS,6aR)-2-(5-oxaspiro[3.5]nonan-8-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-(5-oxaspiro[3.5]nonan-8-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122007075) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is (3aS,6aR)-2-(5-oxaspiro[3.5]nonan-8-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-(5-oxaspiro[3.5]nonan-8-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122007075
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Name(3aS,6aR)-2-(5-oxaspiro[3.5]nonan-8-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(NC1CCOC2(CCC2)C1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C17H26N2O4/c20-14(21)17-7-1-3-12(17)10-19(11-17)15(22)18-13-4-8-23-16(9-13)5-2-6-16/h12-13H,1-11H2,(H,18,22)(H,20,21)/t12-,13?,17+/m0/s1
InChIKeyCQOPYIWKUACOHF-GFMNRZNCSA-N
XLogP1.98
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3aS,6aR)-2-(5-oxaspiro[3.5]nonan-8-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3aS,6aR)-2-[(2-propan-2-yloxan-4-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122008815
(3aS,6aR)-2-[(3-tert-butylcyclobutyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122015426
(3aS,6aR)-2-[(1,1-dioxothian-3-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122008854
(3aS,6aR)-2-[(4,4-dimethyloxolan-3-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122016720
(3aS,6aR)-2-[[2-(4-fluorophenyl)oxan-4-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122009824
5-methyl-1-(5-oxaspiro[3.5]nonan-8-ylcarbamoyl)piperidine-3-carboxylic acid
CID 122123211
(3aS,6aR)-2-[[(1R,2S)-2-cyclopropylcyclopropyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122012787
(3aS,6aR)-2-[[3-[carboxymethyl(ethyl)amino]cyclobutyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122026359
(3aS,6aR)-2-[di(cyclobutyl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122014136
(3aS,6aR)-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122006482
(3aS,6aR)-2-(ethylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122052749
(3aS,6aR)-2-[(1-cyclopropylcyclobutyl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122007561

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-(5-oxaspiro[3.5]nonan-8-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-(5-oxaspiro[3.5]nonan-8-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122007075) is (3aS,6aR)-2-(5-oxaspiro[3.5]nonan-8-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-(5-oxaspiro[3.5]nonan-8-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-(5-oxaspiro[3.5]nonan-8-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is O=C(NC1CCOC2(CCC2)C1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aR)-2-(5-oxaspiro[3.5]nonan-8-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is CQOPYIWKUACOHF-GFMNRZNCSA-N. The full InChI is InChI=1S/C17H26N2O4/c20-14(21)17-7-1-3-12(17)10-19(11-17)15(22)18-13-4-8-23-16(9-13)5-2-6-16/h12-13H,1-11H2,(H,18,22)(H,20,21)/t12-,13?,17+/m0/s1.
What are the key properties of (3aS,6aR)-2-(5-oxaspiro[3.5]nonan-8-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-(5-oxaspiro[3.5]nonan-8-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 322.41 g/mol, XLogP of 1.98, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-(5-oxaspiro[3.5]nonan-8-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122007075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).