1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)azepane-2-carboxylic acid

C15H24N2O3 — CID 115560799

IUPAC1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1C(=O)N1CC2CCCC2C1
InChIInChI=1S/C15H24N2O3/c18-14(19)13-7-2-1-3-8-17(13)15(20)16-9-11-5-4-6-12(11)10-16/h11-13H,1-10H2,(H,18,19)
InChIKeyMPAXLLIYUFNZBM-UHFFFAOYSA-N
MW280.37 g/mol
LogP2.17
Rot. Bonds1

About 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)azepane-2-carboxylic acid

1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)azepane-2-carboxylic acid (PubChem CID 115560799) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)azepane-2-carboxylic acid
PubChem CID115560799
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC Name1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1C(=O)N1CC2CCCC2C1
InChIInChI=1S/C15H24N2O3/c18-14(19)13-7-2-1-3-8-17(13)15(20)16-9-11-5-4-6-12(11)10-16/h11-13H,1-10H2,(H,18,19)
InChIKeyMPAXLLIYUFNZBM-UHFFFAOYSA-N
XLogP2.17
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)azepane-2-carboxylic acid with MolForge

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Related Compounds

1-(3,4-dihydroxypyrrolidine-1-carbonyl)azepane-2-carboxylic acid
CID 106670554
1-(pyrrolidine-1-carbonyl)azocane-2-carboxylic acid
CID 114239747
(2S)-1-(pyrrolidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 28509820
1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)azepane-2-carboxylic acid
CID 64561943
(2S)-1-(thiomorpholine-4-carbonyl)piperidine-2-carboxylic acid
CID 68756695
1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]azepane-2-carboxylic acid
CID 64562334
1-(4-propan-2-ylpiperazine-1-carbonyl)azepane-2-carboxylic acid
CID 64562136
1-(3-methoxycarbonylpiperidine-1-carbonyl)piperidine-2-carboxylic acid
CID 115535285
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 65319939
1-(1,4-oxazepane-4-carbonyl)piperidine-2-carboxylic acid
CID 62966759
1-(cycloheptanecarbonyl)azepane-2-carboxylic acid
CID 64560695
1-(cyclohexanecarbonyl)azepane-2-carboxylic acid
CID 64559163

Frequently Asked Questions

What is the IUPAC name of 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)azepane-2-carboxylic acid?
The IUPAC name of 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)azepane-2-carboxylic acid (CID 115560799) is 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)azepane-2-carboxylic acid.
What is the SMILES notation for 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)azepane-2-carboxylic acid?
The canonical SMILES for 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)azepane-2-carboxylic acid is O=C(O)C1CCCCCN1C(=O)N1CC2CCCC2C1.
What is the InChIKey of 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)azepane-2-carboxylic acid?
The InChIKey is MPAXLLIYUFNZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3/c18-14(19)13-7-2-1-3-8-17(13)15(20)16-9-11-5-4-6-12(11)10-16/h11-13H,1-10H2,(H,18,19).
What are the key properties of 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)azepane-2-carboxylic acid?
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)azepane-2-carboxylic acid has a molecular weight of 280.37 g/mol, XLogP of 2.17, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)azepane-2-carboxylic acid is sourced from PubChem (CID 115560799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).