1-methyl-2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]cyclopentane-1-carboxylic acid

C13H21N3O4 — CID 82765079

IUPAC1-methyl-2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]cyclopentane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCC1NC(=O)N1CCCNC(=O)C1
InChIInChI=1S/C13H21N3O4/c1-13(11(18)19)5-2-4-9(13)15-12(20)16-7-3-6-14-10(17)8-16/h9H,2-8H2,1H3,(H,14,17)(H,15,20)(H,18,19)
InChIKeyHTPUWGTWASMAOD-UHFFFAOYSA-N
MW283.33 g/mol
LogP0.16
Rot. Bonds2

About 1-methyl-2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]cyclopentane-1-carboxylic acid

1-methyl-2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]cyclopentane-1-carboxylic acid (PubChem CID 82765079) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is 1-methyl-2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-methyl-2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]cyclopentane-1-carboxylic acid
PubChem CID82765079
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Name1-methyl-2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]cyclopentane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCC1NC(=O)N1CCCNC(=O)C1
InChIInChI=1S/C13H21N3O4/c1-13(11(18)19)5-2-4-9(13)15-12(20)16-7-3-6-14-10(17)8-16/h9H,2-8H2,1H3,(H,14,17)(H,15,20)(H,18,19)
InChIKeyHTPUWGTWASMAOD-UHFFFAOYSA-N
XLogP0.16
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-methyl-2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]cyclopentane-1-carboxylic acid (CID 82765079) is 1-methyl-2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-methyl-2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-methyl-2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]cyclopentane-1-carboxylic acid is CC1(C(=O)O)CCCC1NC(=O)N1CCCNC(=O)C1.
What is the InChIKey of 1-methyl-2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]cyclopentane-1-carboxylic acid?
The InChIKey is HTPUWGTWASMAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4/c1-13(11(18)19)5-2-4-9(13)15-12(20)16-7-3-6-14-10(17)8-16/h9H,2-8H2,1H3,(H,14,17)(H,15,20)(H,18,19).
What are the key properties of 1-methyl-2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]cyclopentane-1-carboxylic acid?
1-methyl-2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]cyclopentane-1-carboxylic acid has a molecular weight of 283.33 g/mol, XLogP of 0.16, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 82765079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).