(4R)-7-amino-4-(methylamino)-5-methylideneheptan-2-one

C9H18N2O — CID 166895132

IUPAC(4R)-7-amino-4-(methylamino)-5-methylideneheptan-2-one
SMILESC=C(CCN)[C@@H](CC(C)=O)NC
InChIInChI=1S/C9H18N2O/c1-7(4-5-10)9(11-3)6-8(2)12/h9,11H,1,4-6,10H2,2-3H3/t9-/m1/s1
InChIKeyVWCICQXURLLASP-SECBINFHSA-N
MW170.26 g/mol
LogP0.46
Rot. Bonds6

About (4R)-7-amino-4-(methylamino)-5-methylideneheptan-2-one

(4R)-7-amino-4-(methylamino)-5-methylideneheptan-2-one (PubChem CID 166895132) has the molecular formula C9H18N2O and a molecular weight of 170.26 g/mol. Its IUPAC name is (4R)-7-amino-4-(methylamino)-5-methylideneheptan-2-one.

Molecular Properties

Compound Name(4R)-7-amino-4-(methylamino)-5-methylideneheptan-2-one
PubChem CID166895132
Molecular FormulaC9H18N2O
Molecular Weight170.26 g/mol
Exact Mass170.14
IUPAC Name(4R)-7-amino-4-(methylamino)-5-methylideneheptan-2-one
SMILESC=C(CCN)[C@@H](CC(C)=O)NC
InChIInChI=1S/C9H18N2O/c1-7(4-5-10)9(11-3)6-8(2)12/h9,11H,1,4-6,10H2,2-3H3/t9-/m1/s1
InChIKeyVWCICQXURLLASP-SECBINFHSA-N
XLogP0.46
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.26
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-7-amino-4-(methylamino)-5-methylideneheptan-2-one?
The IUPAC name of (4R)-7-amino-4-(methylamino)-5-methylideneheptan-2-one (CID 166895132) is (4R)-7-amino-4-(methylamino)-5-methylideneheptan-2-one.
What is the SMILES notation for (4R)-7-amino-4-(methylamino)-5-methylideneheptan-2-one?
The canonical SMILES for (4R)-7-amino-4-(methylamino)-5-methylideneheptan-2-one is C=C(CCN)[C@@H](CC(C)=O)NC.
What is the InChIKey of (4R)-7-amino-4-(methylamino)-5-methylideneheptan-2-one?
The InChIKey is VWCICQXURLLASP-SECBINFHSA-N. The full InChI is InChI=1S/C9H18N2O/c1-7(4-5-10)9(11-3)6-8(2)12/h9,11H,1,4-6,10H2,2-3H3/t9-/m1/s1.
What are the key properties of (4R)-7-amino-4-(methylamino)-5-methylideneheptan-2-one?
(4R)-7-amino-4-(methylamino)-5-methylideneheptan-2-one has a molecular weight of 170.26 g/mol, XLogP of 0.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-7-amino-4-(methylamino)-5-methylideneheptan-2-one is sourced from PubChem (CID 166895132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).