1-[(3S)-3-(tert-butylamino)azepan-1-yl]prop-2-en-1-one

C13H24N2O — CID 146367286

IUPAC1-[(3S)-3-(tert-butylamino)azepan-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC[C@H](NC(C)(C)C)C1
InChIInChI=1S/C13H24N2O/c1-5-12(16)15-9-7-6-8-11(10-15)14-13(2,3)4/h5,11,14H,1,6-10H2,2-4H3/t11-/m0/s1
InChIKeyQRBFEWIUFBNTGK-NSHDSACASA-N
MW224.35 g/mol
LogP1.94
Rot. Bonds2

About 1-[(3S)-3-(tert-butylamino)azepan-1-yl]prop-2-en-1-one

1-[(3S)-3-(tert-butylamino)azepan-1-yl]prop-2-en-1-one (PubChem CID 146367286) has the molecular formula C13H24N2O and a molecular weight of 224.35 g/mol. Its IUPAC name is 1-[(3S)-3-(tert-butylamino)azepan-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-3-(tert-butylamino)azepan-1-yl]prop-2-en-1-one
PubChem CID146367286
Molecular FormulaC13H24N2O
Molecular Weight224.35 g/mol
Exact Mass224.19
IUPAC Name1-[(3S)-3-(tert-butylamino)azepan-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC[C@H](NC(C)(C)C)C1
InChIInChI=1S/C13H24N2O/c1-5-12(16)15-9-7-6-8-11(10-15)14-13(2,3)4/h5,11,14H,1,6-10H2,2-4H3/t11-/m0/s1
InChIKeyQRBFEWIUFBNTGK-NSHDSACASA-N
XLogP1.94
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(3S)-3-(tert-butylamino)azepan-1-yl]prop-2-en-1-one;1-[(3R)-3-(tert-butylamino)azepan-1-yl]prop-2-en-1-one;1-[(3R)-3-[tert-butyl(methyl)amino]azepan-1-yl]prop-2-en-1-one;1-[3-[methyl(propan-2-yl)amino]azepan-1-yl]prop-2-en-1-one;1-[3-(propan-2-ylamino)azepan-1-yl]prop-2-en-1-one
CID 161344752
(3S)-3-(tert-butylamino)piperidine-1-carboxylic acid
CID 67020499
N-(1-prop-2-enoylpiperidin-3-yl)acetamide
CID 60949044
N-tert-butyl-1-prop-2-enoylpiperidine-3-carboxamide
CID 138719004
1-(3-aminoazepan-1-yl)prop-2-en-1-one
CID 155149074
1-(3-ethylazepan-1-yl)prop-2-en-1-one
CID 130328432
1-[3-(tert-butylamino)pyrrolidin-1-yl]ethanone
CID 58945224
methane;1-(3-methylpiperidin-1-yl)prop-2-en-1-one
CID 145271377
1-(3-ethylsulfanylazepan-1-yl)prop-2-en-1-one
CID 136538507
1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]prop-2-en-1-one
CID 155353379
[(3R)-1-prop-2-enoylpyrrolidin-3-yl]carbamic acid
CID 155344249
N-tert-butylcyclohexanamine;N,N-diethyl-2-methylpropan-2-amine;1-[3-(2,2-dimethylpropyl)azetidin-1-yl]prop-2-en-1-one;2,2-dimethylpropylcyclobutane;1-[4-(2,2-dimethylpropyl)piperidin-1-yl]prop-2-en-1-one;2,2,3-trimethylbutane
CID 160950635

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(tert-butylamino)azepan-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S)-3-(tert-butylamino)azepan-1-yl]prop-2-en-1-one (CID 146367286) is 1-[(3S)-3-(tert-butylamino)azepan-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S)-3-(tert-butylamino)azepan-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S)-3-(tert-butylamino)azepan-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC[C@H](NC(C)(C)C)C1.
What is the InChIKey of 1-[(3S)-3-(tert-butylamino)azepan-1-yl]prop-2-en-1-one?
The InChIKey is QRBFEWIUFBNTGK-NSHDSACASA-N. The full InChI is InChI=1S/C13H24N2O/c1-5-12(16)15-9-7-6-8-11(10-15)14-13(2,3)4/h5,11,14H,1,6-10H2,2-4H3/t11-/m0/s1.
What are the key properties of 1-[(3S)-3-(tert-butylamino)azepan-1-yl]prop-2-en-1-one?
1-[(3S)-3-(tert-butylamino)azepan-1-yl]prop-2-en-1-one has a molecular weight of 224.35 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(tert-butylamino)azepan-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146367286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).