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

C18H28N2O4 — CID 120683921

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(3aS,6aR)-2-(1-butanoylpiperidine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCCCC(=O)N1CCCC(C(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)C1
InChIInChI=1S/C18H28N2O4/c1-2-5-15(21)19-9-4-6-13(10-19)16(22)20-11-14-7-3-8-18(14,12-20)17(23)24/h13-14H,2-12H2,1H3,(H,23,24)/t13?,14-,18+/m0/s1
InChIKeyGTDCNNTWEDPIBX-VVPPIPSKSA-N
MW336.43 g/mol
LogP1.74
Rot. Bonds4

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

(3aS,6aR)-2-(1-butanoylpiperidine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120683921) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is (3aS,6aR)-2-(1-butanoylpiperidine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-(1-butanoylpiperidine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120683921
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Name(3aS,6aR)-2-(1-butanoylpiperidine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCCCC(=O)N1CCCC(C(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)C1
InChIInChI=1S/C18H28N2O4/c1-2-5-15(21)19-9-4-6-13(10-19)16(22)20-11-14-7-3-8-18(14,12-20)17(23)24/h13-14H,2-12H2,1H3,(H,23,24)/t13?,14-,18+/m0/s1
InChIKeyGTDCNNTWEDPIBX-VVPPIPSKSA-N
XLogP1.74
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-(1-butanoylpiperidine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-(1-butanoylpiperidine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120683921) is (3aS,6aR)-2-(1-butanoylpiperidine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-(1-butanoylpiperidine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-(1-butanoylpiperidine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is CCCC(=O)N1CCCC(C(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)C1.
What is the InChIKey of (3aS,6aR)-2-(1-butanoylpiperidine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is GTDCNNTWEDPIBX-VVPPIPSKSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-2-5-15(21)19-9-4-6-13(10-19)16(22)20-11-14-7-3-8-18(14,12-20)17(23)24/h13-14H,2-12H2,1H3,(H,23,24)/t13?,14-,18+/m0/s1.
What are the key properties of (3aS,6aR)-2-(1-butanoylpiperidine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-(1-butanoylpiperidine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 336.43 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-(1-butanoylpiperidine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120683921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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