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

C15H25N3O3 — CID 170005712

IUPACN-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpiperidine-4-carboxamide
SMILESC=CC(=O)N1CCC(C(=O)N(C)[C@H](C(N)=O)C(C)C)CC1
InChIInChI=1S/C15H25N3O3/c1-5-12(19)18-8-6-11(7-9-18)15(21)17(4)13(10(2)3)14(16)20/h5,10-11,13H,1,6-9H2,2-4H3,(H2,16,20)/t13-/m0/s1
InChIKeyRETQFVFZXYZYCA-ZDUSSCGKSA-N
MW295.38 g/mol
LogP0.38
Rot. Bonds5

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

N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpiperidine-4-carboxamide (PubChem CID 170005712) has the molecular formula C15H25N3O3 and a molecular weight of 295.38 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpiperidine-4-carboxamide
PubChem CID170005712
Molecular FormulaC15H25N3O3
Molecular Weight295.38 g/mol
Exact Mass295.19
IUPAC NameN-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpiperidine-4-carboxamide
SMILESC=CC(=O)N1CCC(C(=O)N(C)[C@H](C(N)=O)C(C)C)CC1
InChIInChI=1S/C15H25N3O3/c1-5-12(19)18-8-6-11(7-9-18)15(21)17(4)13(10(2)3)14(16)20/h5,10-11,13H,1,6-9H2,2-4H3,(H2,16,20)/t13-/m0/s1
InChIKeyRETQFVFZXYZYCA-ZDUSSCGKSA-N
XLogP0.38
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 50.38
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

N-Methyl-1-(prop-2-enoyl)piperidine-4-carboxamide
CID 23034625
N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-fluoro-N-methyl-1-prop-2-enoylpiperidine-4-carboxamide
CID 167202184
1-Prop-2-enoyl-N-(1,1,1-trifluorobutan-2-yl)piperidine-4-carboxamide
CID 145903769
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-[(1-butanoylpiperidin-4-yl)methyl]prop-2-enamide
CID 20722238
1-Prop-2-enoylpiperidine-4-carboxamide
CID 43616267
N-ethyl-1-prop-2-enoylpiperidine-4-carboxamide
CID 60948693
2-(4-formylpiperidin-1-yl)-N-prop-2-enylpropanamide
CID 62655572
N-[(3R)-1-butyl-4-ethyl-1-methylpiperidin-1-ium-3-yl]prop-2-enamide
CID 89247176
N-[(3R,4R)-4-methylpiperidin-3-yl]prop-2-enamide
CID 117611313
N-methyl-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]prop-2-enamide
CID 123865978

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpiperidine-4-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpiperidine-4-carboxamide (CID 170005712) is N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpiperidine-4-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpiperidine-4-carboxamide is C=CC(=O)N1CCC(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]-N-methyl-1-prop-2-enoylpiperidine-4-carboxamide?
The InChIKey is RETQFVFZXYZYCA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H25N3O3/c1-5-12(19)18-8-6-11(7-9-18)15(21)17(4)13(10(2)3)14(16)20/h5,10-11,13H,1,6-9H2,2-4H3,(H2,16,20)/t13-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpiperidine-4-carboxamide?
N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpiperidine-4-carboxamide has a molecular weight of 295.38 g/mol, XLogP of 0.38, 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]-N-methyl-1-prop-2-enoylpiperidine-4-carboxamide is sourced from PubChem (CID 170005712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).