1-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide

C16H23FN3O2+ — CID 9443666

IUPAC1-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide
SMILESC[C@@H](C(=O)NCc1ccc(F)cc1)[NH+]1CCC(C(N)=O)CC1
InChIInChI=1S/C16H22FN3O2/c1-11(20-8-6-13(7-9-20)15(18)21)16(22)19-10-12-2-4-14(17)5-3-12/h2-5,11,13H,6-10H2,1H3,(H2,18,21)(H,19,22)/p+1/t11-/m0/s1
InChIKeyUDHCUZPJGITIRD-NSHDSACASA-O
MW308.38 g/mol
LogP-0.39
Rot. Bonds5

About 1-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide

1-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide (PubChem CID 9443666) has the molecular formula C16H23FN3O2+ and a molecular weight of 308.38 g/mol. Its IUPAC name is 1-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide
PubChem CID9443666
Molecular FormulaC16H23FN3O2+
Molecular Weight308.38 g/mol
Exact Mass308.18
IUPAC Name1-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide
SMILESC[C@@H](C(=O)NCc1ccc(F)cc1)[NH+]1CCC(C(N)=O)CC1
InChIInChI=1S/C16H22FN3O2/c1-11(20-8-6-13(7-9-20)15(18)21)16(22)19-10-12-2-4-14(17)5-3-12/h2-5,11,13H,6-10H2,1H3,(H2,18,21)(H,19,22)/p+1/t11-/m0/s1
InChIKeyUDHCUZPJGITIRD-NSHDSACASA-O
XLogP-0.39
TPSA76.63 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide
CID 9442947
ethyl (3R)-1-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
CID 9444752
(2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 9445018
1-[(1S)-1-(4-fluorophenyl)ethyl]piperidin-1-ium-4-carboxamide
CID 9443017
(2R)-N-[(4-fluorophenyl)methyl]-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanamide
CID 9431809
2-(carbamoylamino)-N-[(4-fluorophenyl)methyl]-3-methylbutanamide
CID 3934919
(2S)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 9430403
(2R)-N-[(4-fluorophenyl)methyl]-2-methylbutanamide
CID 94606450
(2S)-2-(4-acetylpiperazin-1-ium-1-yl)-N-[(4-methylphenyl)methyl]propanamide
CID 9276528
1-[(2S)-1-(4-fluorophenyl)propan-2-yl]piperidine-4-carboxamide
CID 40514699
(2S)-N-[(4-fluorophenyl)methyl]-2-methylsulfonylpropanamide
CID 51946192
(2S)-N-[(4-fluorophenyl)methyl]-2-[4-[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]piperazin-1-yl]propanamide
CID 30958923

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide?
The IUPAC name of 1-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide (CID 9443666) is 1-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide is C[C@@H](C(=O)NCc1ccc(F)cc1)[NH+]1CCC(C(N)=O)CC1.
What is the InChIKey of 1-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide?
The InChIKey is UDHCUZPJGITIRD-NSHDSACASA-O. The full InChI is InChI=1S/C16H22FN3O2/c1-11(20-8-6-13(7-9-20)15(18)21)16(22)19-10-12-2-4-14(17)5-3-12/h2-5,11,13H,6-10H2,1H3,(H2,18,21)(H,19,22)/p+1/t11-/m0/s1.
What are the key properties of 1-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide?
1-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide has a molecular weight of 308.38 g/mol, XLogP of -0.39, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 9443666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).