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

C15H25N3O3 — CID 102889801

IUPAC2-(4-methyl-1,4-diazepane-1-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCN1CCCN(C(=O)N2CC3CCCC3C2C(=O)O)CC1
InChIInChI=1S/C15H25N3O3/c1-16-6-3-7-17(9-8-16)15(21)18-10-11-4-2-5-12(11)13(18)14(19)20/h11-13H,2-10H2,1H3,(H,19,20)
InChIKeyKBADBGNWLAVWNP-UHFFFAOYSA-N
MW295.38 g/mol
LogP0.93
Rot. Bonds1

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

2-(4-methyl-1,4-diazepane-1-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 102889801) has the molecular formula C15H25N3O3 and a molecular weight of 295.38 g/mol. Its IUPAC name is 2-(4-methyl-1,4-diazepane-1-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-methyl-1,4-diazepane-1-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
PubChem CID102889801
Molecular FormulaC15H25N3O3
Molecular Weight295.38 g/mol
Exact Mass295.19
IUPAC Name2-(4-methyl-1,4-diazepane-1-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCN1CCCN(C(=O)N2CC3CCCC3C2C(=O)O)CC1
InChIInChI=1S/C15H25N3O3/c1-16-6-3-7-17(9-8-16)15(21)18-10-11-4-2-5-12(11)13(18)14(19)20/h11-13H,2-10H2,1H3,(H,19,20)
InChIKeyKBADBGNWLAVWNP-UHFFFAOYSA-N
XLogP0.93
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1,4-diazepane-1-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The IUPAC name of 2-(4-methyl-1,4-diazepane-1-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (CID 102889801) is 2-(4-methyl-1,4-diazepane-1-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-(4-methyl-1,4-diazepane-1-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The canonical SMILES for 2-(4-methyl-1,4-diazepane-1-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is CN1CCCN(C(=O)N2CC3CCCC3C2C(=O)O)CC1.
What is the InChIKey of 2-(4-methyl-1,4-diazepane-1-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The InChIKey is KBADBGNWLAVWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3/c1-16-6-3-7-17(9-8-16)15(21)18-10-11-4-2-5-12(11)13(18)14(19)20/h11-13H,2-10H2,1H3,(H,19,20).
What are the key properties of 2-(4-methyl-1,4-diazepane-1-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
2-(4-methyl-1,4-diazepane-1-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 295.38 g/mol, XLogP of 0.93, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1,4-diazepane-1-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 102889801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).