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

C17H25FN3O2+ — CID 9442947

IUPAC1-[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide
SMILESC[C@@H](C(=O)NCCc1ccc(F)cc1)[NH+]1CCC(C(N)=O)CC1
InChIInChI=1S/C17H24FN3O2/c1-12(21-10-7-14(8-11-21)16(19)22)17(23)20-9-6-13-2-4-15(18)5-3-13/h2-5,12,14H,6-11H2,1H3,(H2,19,22)(H,20,23)/p+1/t12-/m0/s1
InChIKeyIROMRAQKHBLHTR-LBPRGKRZSA-O
MW322.40 g/mol
LogP-0.35
Rot. Bonds6

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

1-[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide (PubChem CID 9442947) has the molecular formula C17H25FN3O2+ and a molecular weight of 322.40 g/mol. Its IUPAC name is 1-[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide
PubChem CID9442947
Molecular FormulaC17H25FN3O2+
Molecular Weight322.40 g/mol
Exact Mass322.19
IUPAC Name1-[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide
SMILESC[C@@H](C(=O)NCCc1ccc(F)cc1)[NH+]1CCC(C(N)=O)CC1
InChIInChI=1S/C17H24FN3O2/c1-12(21-10-7-14(8-11-21)16(19)22)17(23)20-9-6-13-2-4-15(18)5-3-13/h2-5,12,14H,6-11H2,1H3,(H2,19,22)(H,20,23)/p+1/t12-/m0/s1
InChIKeyIROMRAQKHBLHTR-LBPRGKRZSA-O
XLogP-0.35
TPSA76.63 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide
CID 9443666
(2S)-N-[2-(4-fluorophenyl)ethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 8019042
(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 8743342
(2R)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 8529813
1-[(1S)-1-(4-fluorophenyl)ethyl]piperidin-1-ium-4-carboxamide
CID 9443017
1-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]piperidine-4-carboxamide
CID 8531156
2-(carbamoylamino)-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 18159154
1-N-[2-(4-fluorophenyl)ethyl]-4-N-(3-methylbutyl)cyclohexane-1,4-dicarboxamide
CID 109149096
(2S)-2-amino-N-[2-(4-fluorophenyl)ethyl]butanamide;hydrochloride
CID 119263958
1-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide
CID 9034713
[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] cyclohexanecarboxylate
CID 7958995
1-[(2S)-1-(4-fluorophenyl)propan-2-yl]piperidine-4-carboxamide
CID 40514699

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide?
The IUPAC name of 1-[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide (CID 9442947) is 1-[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide is C[C@@H](C(=O)NCCc1ccc(F)cc1)[NH+]1CCC(C(N)=O)CC1.
What is the InChIKey of 1-[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide?
The InChIKey is IROMRAQKHBLHTR-LBPRGKRZSA-O. The full InChI is InChI=1S/C17H24FN3O2/c1-12(21-10-7-14(8-11-21)16(19)22)17(23)20-9-6-13-2-4-15(18)5-3-13/h2-5,12,14H,6-11H2,1H3,(H2,19,22)(H,20,23)/p+1/t12-/m0/s1.
What are the key properties of 1-[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide?
1-[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide has a molecular weight of 322.40 g/mol, XLogP of -0.35, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 9442947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).