N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-fluoro-N-methyl-1-prop-2-enoylpiperidine-4-carboxamide

C15H24FN3O3 — CID 167202184

IUPACN-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-fluoro-N-methyl-1-prop-2-enoylpiperidine-4-carboxamide
SMILESC=CC(=O)N1CCC(F)(C(=O)N(C)[C@H](C(N)=O)C(C)C)CC1
InChIInChI=1S/C15H24FN3O3/c1-5-11(20)19-8-6-15(16,7-9-19)14(22)18(4)12(10(2)3)13(17)21/h5,10,12H,1,6-9H2,2-4H3,(H2,17,21)/t12-/m0/s1
InChIKeyHMFTZSNMVZWUQF-LBPRGKRZSA-N
MW313.37 g/mol
LogP0.47
Rot. Bonds5

About N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-fluoro-N-methyl-1-prop-2-enoylpiperidine-4-carboxamide

N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-fluoro-N-methyl-1-prop-2-enoylpiperidine-4-carboxamide (PubChem CID 167202184) has the molecular formula C15H24FN3O3 and a molecular weight of 313.37 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-fluoro-N-methyl-1-prop-2-enoylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-fluoro-N-methyl-1-prop-2-enoylpiperidine-4-carboxamide
PubChem CID167202184
Molecular FormulaC15H24FN3O3
Molecular Weight313.37 g/mol
Exact Mass313.18
IUPAC NameN-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-fluoro-N-methyl-1-prop-2-enoylpiperidine-4-carboxamide
SMILESC=CC(=O)N1CCC(F)(C(=O)N(C)[C@H](C(N)=O)C(C)C)CC1
InChIInChI=1S/C15H24FN3O3/c1-5-11(20)19-8-6-15(16,7-9-19)14(22)18(4)12(10(2)3)13(17)21/h5,10,12H,1,6-9H2,2-4H3,(H2,17,21)/t12-/m0/s1
InChIKeyHMFTZSNMVZWUQF-LBPRGKRZSA-N
XLogP0.47
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Prop-2-enoyl-N-(1,1,1-trifluorobutan-2-yl)piperidine-4-carboxamide
CID 145903769
N-(3-Fluoro-1-methylcyclobutyl)-1-prop-2-enoylpiperidine-4-carboxamide
CID 145903795
1-(prop-2-enoyl)-N-(1,1,1-trifluoropropan-2-yl)piperidine-4-carboxamide
CID 154799169
(3S)-3-butan-2-yl-5-ethyl-1-prop-2-enylpiperazine-2,6-dione
CID 21586962
N-tert-butyl-1-prop-2-enoylpiperidine-4-carboxamide
CID 138719007
(2S,3S)-3-methyl-2-[methyl(prop-2-enoyl)amino]-N-pentan-3-ylpentanamide
CID 141036181
(2S,3S)-3-methyl-N-pentan-3-yl-2-(prop-2-enoylamino)pentanamide
CID 142711774
N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-4-[[methyl(prop-2-enoyl)amino]methyl]piperidine-1-carboxamide
CID 167202214
(2S)-3-methyl-2-[methyl-[4-[methyl(prop-2-enoyl)amino]butanoyl]amino]butanamide
CID 167202344
N-propan-2-yl-1-prop-2-enoylpiperidine-4-carboxamide
CID 169079001
N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpiperidine-4-carboxamide
CID 170005712
(2R)-2-[4-[ethyl(prop-2-enoyl)amino]butanoyl-methylamino]-3-methylbutanamide
CID 171517023

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-fluoro-N-methyl-1-prop-2-enoylpiperidine-4-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-fluoro-N-methyl-1-prop-2-enoylpiperidine-4-carboxamide (CID 167202184) is N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-fluoro-N-methyl-1-prop-2-enoylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-fluoro-N-methyl-1-prop-2-enoylpiperidine-4-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-fluoro-N-methyl-1-prop-2-enoylpiperidine-4-carboxamide is C=CC(=O)N1CCC(F)(C(=O)N(C)[C@H](C(N)=O)C(C)C)CC1.
What is the InChIKey of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-fluoro-N-methyl-1-prop-2-enoylpiperidine-4-carboxamide?
The InChIKey is HMFTZSNMVZWUQF-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H24FN3O3/c1-5-11(20)19-8-6-15(16,7-9-19)14(22)18(4)12(10(2)3)13(17)21/h5,10,12H,1,6-9H2,2-4H3,(H2,17,21)/t12-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-fluoro-N-methyl-1-prop-2-enoylpiperidine-4-carboxamide?
N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-fluoro-N-methyl-1-prop-2-enoylpiperidine-4-carboxamide has a molecular weight of 313.37 g/mol, XLogP of 0.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-fluoro-N-methyl-1-prop-2-enoylpiperidine-4-carboxamide is sourced from PubChem (CID 167202184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).