(3S)-3-amino-1-(cyclopropylamino)heptan-2-one

C10H20N2O — CID 23647798

IUPAC(3S)-3-amino-1-(cyclopropylamino)heptan-2-one
SMILESCCCC[C@H](N)C(=O)CNC1CC1
InChIInChI=1S/C10H20N2O/c1-2-3-4-9(11)10(13)7-12-8-5-6-8/h8-9,12H,2-7,11H2,1H3/t9-/m0/s1
InChIKeyRRBXQUJIDMTEET-VIFPVBQESA-N
MW184.28 g/mol
LogP0.82
Rot. Bonds7

About (3S)-3-amino-1-(cyclopropylamino)heptan-2-one

(3S)-3-amino-1-(cyclopropylamino)heptan-2-one (PubChem CID 23647798) has the molecular formula C10H20N2O and a molecular weight of 184.28 g/mol. Its IUPAC name is (3S)-3-amino-1-(cyclopropylamino)heptan-2-one.

Molecular Properties

Compound Name(3S)-3-amino-1-(cyclopropylamino)heptan-2-one
PubChem CID23647798
Molecular FormulaC10H20N2O
Molecular Weight184.28 g/mol
Exact Mass184.16
IUPAC Name(3S)-3-amino-1-(cyclopropylamino)heptan-2-one
SMILESCCCC[C@H](N)C(=O)CNC1CC1
InChIInChI=1S/C10H20N2O/c1-2-3-4-9(11)10(13)7-12-8-5-6-8/h8-9,12H,2-7,11H2,1H3/t9-/m0/s1
InChIKeyRRBXQUJIDMTEET-VIFPVBQESA-N
XLogP0.82
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-1-(cyclopropylamino)heptan-2-one?
The IUPAC name of (3S)-3-amino-1-(cyclopropylamino)heptan-2-one (CID 23647798) is (3S)-3-amino-1-(cyclopropylamino)heptan-2-one.
What is the SMILES notation for (3S)-3-amino-1-(cyclopropylamino)heptan-2-one?
The canonical SMILES for (3S)-3-amino-1-(cyclopropylamino)heptan-2-one is CCCC[C@H](N)C(=O)CNC1CC1.
What is the InChIKey of (3S)-3-amino-1-(cyclopropylamino)heptan-2-one?
The InChIKey is RRBXQUJIDMTEET-VIFPVBQESA-N. The full InChI is InChI=1S/C10H20N2O/c1-2-3-4-9(11)10(13)7-12-8-5-6-8/h8-9,12H,2-7,11H2,1H3/t9-/m0/s1.
What are the key properties of (3S)-3-amino-1-(cyclopropylamino)heptan-2-one?
(3S)-3-amino-1-(cyclopropylamino)heptan-2-one has a molecular weight of 184.28 g/mol, XLogP of 0.82, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-1-(cyclopropylamino)heptan-2-one is sourced from PubChem (CID 23647798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).