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

C16H26N2O3 — CID 102890210

IUPAC2-(4-methylazepane-1-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCC1CCCN(C(=O)N2CC3CCCC3C2C(=O)O)CC1
InChIInChI=1S/C16H26N2O3/c1-11-4-3-8-17(9-7-11)16(21)18-10-12-5-2-6-13(12)14(18)15(19)20/h11-14H,2-10H2,1H3,(H,19,20)
InChIKeyDYFPORGHOGFBOF-UHFFFAOYSA-N
MW294.39 g/mol
LogP2.41
Rot. Bonds1

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

2-(4-methylazepane-1-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 102890210) has the molecular formula C16H26N2O3 and a molecular weight of 294.39 g/mol. Its IUPAC name is 2-(4-methylazepane-1-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-methylazepane-1-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
PubChem CID102890210
Molecular FormulaC16H26N2O3
Molecular Weight294.39 g/mol
Exact Mass294.19
IUPAC Name2-(4-methylazepane-1-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCC1CCCN(C(=O)N2CC3CCCC3C2C(=O)O)CC1
InChIInChI=1S/C16H26N2O3/c1-11-4-3-8-17(9-7-11)16(21)18-10-12-5-2-6-13(12)14(18)15(19)20/h11-14H,2-10H2,1H3,(H,19,20)
InChIKeyDYFPORGHOGFBOF-UHFFFAOYSA-N
XLogP2.41
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylazepane-1-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The IUPAC name of 2-(4-methylazepane-1-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (CID 102890210) is 2-(4-methylazepane-1-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-(4-methylazepane-1-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The canonical SMILES for 2-(4-methylazepane-1-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is CC1CCCN(C(=O)N2CC3CCCC3C2C(=O)O)CC1.
What is the InChIKey of 2-(4-methylazepane-1-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The InChIKey is DYFPORGHOGFBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-11-4-3-8-17(9-7-11)16(21)18-10-12-5-2-6-13(12)14(18)15(19)20/h11-14H,2-10H2,1H3,(H,19,20).
What are the key properties of 2-(4-methylazepane-1-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
2-(4-methylazepane-1-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 294.39 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylazepane-1-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 102890210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).