(3S)-3-amino-1-(C,N-dimethylcarbonimidoyl)azepan-2-one

C9H17N3O — CID 59950932

IUPAC(3S)-3-amino-1-(C,N-dimethylcarbonimidoyl)azepan-2-one
SMILESC/N=C(\C)N1CCCC[C@H](N)C1=O
InChIInChI=1S/C9H17N3O/c1-7(11-2)12-6-4-3-5-8(10)9(12)13/h8H,3-6,10H2,1-2H3/b11-7+/t8-/m0/s1
InChIKeyKBILBYFCZCOWLF-LBTPYSACSA-N
MW183.25 g/mol
LogP0.37
Rot. Bonds

About (3S)-3-amino-1-(C,N-dimethylcarbonimidoyl)azepan-2-one

(3S)-3-amino-1-(C,N-dimethylcarbonimidoyl)azepan-2-one (PubChem CID 59950932) has the molecular formula C9H17N3O and a molecular weight of 183.25 g/mol. Its IUPAC name is (3S)-3-amino-1-(C,N-dimethylcarbonimidoyl)azepan-2-one.

Molecular Properties

Compound Name(3S)-3-amino-1-(C,N-dimethylcarbonimidoyl)azepan-2-one
PubChem CID59950932
Molecular FormulaC9H17N3O
Molecular Weight183.25 g/mol
Exact Mass183.14
IUPAC Name(3S)-3-amino-1-(C,N-dimethylcarbonimidoyl)azepan-2-one
SMILESC/N=C(\C)N1CCCC[C@H](N)C1=O
InChIInChI=1S/C9H17N3O/c1-7(11-2)12-6-4-3-5-8(10)9(12)13/h8H,3-6,10H2,1-2H3/b11-7+/t8-/m0/s1
InChIKeyKBILBYFCZCOWLF-LBTPYSACSA-N
XLogP0.37
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-amino-1-hydroxyazepan-2-one
CID 16752816
(3R)-3-amino-2-oxo-N-propan-2-ylazepane-1-carbothioamide
CID 87870119
3-amino-2-oxopiperidine-1-carboxylic acid
CID 123779118
(3S)-3-amino-1-methylazepan-2-one
CID 14003483
3-amino-1-(3-prop-1-en-2-yliminoprop-1-en-2-yl)piperidin-2-one
CID 134406349
3-amino-1-methylazepan-2-one;hydrochloride
CID 67416250
tert-butyl (3R)-3-amino-2-oxopiperidine-1-carboxylate
CID 131152423
3-amino-1-propan-2-ylazepan-2-one
CID 45096497
(3S)-3-amino-1-methylpiperidin-2-one
CID 67416126
3-amino-1-(2-oxopropyl)piperidin-2-one
CID 71595862
2-(3-amino-2-oxoazonan-1-yl)acetic acid
CID 23322748
3-amino-1-[2-(dimethylamino)-2-hydroxyethyl]azepan-2-one
CID 22945909

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-1-(C,N-dimethylcarbonimidoyl)azepan-2-one?
The IUPAC name of (3S)-3-amino-1-(C,N-dimethylcarbonimidoyl)azepan-2-one (CID 59950932) is (3S)-3-amino-1-(C,N-dimethylcarbonimidoyl)azepan-2-one.
What is the SMILES notation for (3S)-3-amino-1-(C,N-dimethylcarbonimidoyl)azepan-2-one?
The canonical SMILES for (3S)-3-amino-1-(C,N-dimethylcarbonimidoyl)azepan-2-one is C/N=C(\C)N1CCCC[C@H](N)C1=O.
What is the InChIKey of (3S)-3-amino-1-(C,N-dimethylcarbonimidoyl)azepan-2-one?
The InChIKey is KBILBYFCZCOWLF-LBTPYSACSA-N. The full InChI is InChI=1S/C9H17N3O/c1-7(11-2)12-6-4-3-5-8(10)9(12)13/h8H,3-6,10H2,1-2H3/b11-7+/t8-/m0/s1.
What are the key properties of (3S)-3-amino-1-(C,N-dimethylcarbonimidoyl)azepan-2-one?
(3S)-3-amino-1-(C,N-dimethylcarbonimidoyl)azepan-2-one has a molecular weight of 183.25 g/mol, XLogP of 0.37, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-1-(C,N-dimethylcarbonimidoyl)azepan-2-one is sourced from PubChem (CID 59950932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).