(3S)-3-amino-1-prop-2-enylazepan-2-one

C9H16N2O — CID 45088991

IUPAC(3S)-3-amino-1-prop-2-enylazepan-2-one
SMILESC=CCN1CCCC[C@H](N)C1=O
InChIInChI=1S/C9H16N2O/c1-2-6-11-7-4-3-5-8(10)9(11)12/h2,8H,1,3-7,10H2/t8-/m0/s1
InChIKeyPYWVJHRQSDVKHZ-QMMMGPOBSA-N
MW168.24 g/mol
LogP0.51
Rot. Bonds2

About (3S)-3-amino-1-prop-2-enylazepan-2-one

(3S)-3-amino-1-prop-2-enylazepan-2-one (PubChem CID 45088991) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is (3S)-3-amino-1-prop-2-enylazepan-2-one.

Molecular Properties

Compound Name(3S)-3-amino-1-prop-2-enylazepan-2-one
PubChem CID45088991
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name(3S)-3-amino-1-prop-2-enylazepan-2-one
SMILESC=CCN1CCCC[C@H](N)C1=O
InChIInChI=1S/C9H16N2O/c1-2-6-11-7-4-3-5-8(10)9(11)12/h2,8H,1,3-7,10H2/t8-/m0/s1
InChIKeyPYWVJHRQSDVKHZ-QMMMGPOBSA-N
XLogP0.51
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-amino-1-hydroxyazepan-2-one
CID 16752816
2-(3-amino-2-oxoazonan-1-yl)acetic acid
CID 23322748
3-(azetidin-1-yl)-1-prop-2-enylpyrrolidin-2-one
CID 130677439
(3R)-3-amino-1-[2-(dimethylamino)ethyl]piperidin-2-one
CID 95354967
3-amino-1-[2-(dimethylamino)-2-hydroxyethyl]azepan-2-one
CID 22945909
(3S)-3-amino-1-methylazepan-2-one
CID 14003483
3-amino-1-(2,2,2-trifluoroethyl)piperidin-2-one;hydrochloride
CID 130237017
3-amino-1-(2-oxopropyl)piperidin-2-one
CID 71595862
3-amino-1-(1H-imidazol-2-ylmethyl)piperidin-2-one
CID 141363746
azane;1-prop-2-enylpyrrolidin-2-one
CID 174828980
3-amino-1-methylazepan-2-one;hydrochloride
CID 67416250
3-amino-1-(4-hydroxybutyl)piperidin-2-one
CID 106846824

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-1-prop-2-enylazepan-2-one?
The IUPAC name of (3S)-3-amino-1-prop-2-enylazepan-2-one (CID 45088991) is (3S)-3-amino-1-prop-2-enylazepan-2-one.
What is the SMILES notation for (3S)-3-amino-1-prop-2-enylazepan-2-one?
The canonical SMILES for (3S)-3-amino-1-prop-2-enylazepan-2-one is C=CCN1CCCC[C@H](N)C1=O.
What is the InChIKey of (3S)-3-amino-1-prop-2-enylazepan-2-one?
The InChIKey is PYWVJHRQSDVKHZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H16N2O/c1-2-6-11-7-4-3-5-8(10)9(11)12/h2,8H,1,3-7,10H2/t8-/m0/s1.
What are the key properties of (3S)-3-amino-1-prop-2-enylazepan-2-one?
(3S)-3-amino-1-prop-2-enylazepan-2-one has a molecular weight of 168.24 g/mol, XLogP of 0.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-1-prop-2-enylazepan-2-one is sourced from PubChem (CID 45088991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).