1-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-3-prop-2-enylpiperidine-3-carboxylic acid

C19H25FN2O3 — CID 72869453

IUPAC1-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-3-prop-2-enylpiperidine-3-carboxylic acid
SMILESC=CCC1(C(=O)O)CCCN(CCC(=O)NCc2ccc(F)cc2)C1
InChIInChI=1S/C19H25FN2O3/c1-2-9-19(18(24)25)10-3-11-22(14-19)12-8-17(23)21-13-15-4-6-16(20)7-5-15/h2,4-7H,1,3,8-14H2,(H,21,23)(H,24,25)
InChIKeyAERZYUBOEBDUQS-UHFFFAOYSA-N
MW348.42 g/mol
LogP2.57
Rot. Bonds8

About 1-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-3-prop-2-enylpiperidine-3-carboxylic acid

1-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-3-prop-2-enylpiperidine-3-carboxylic acid (PubChem CID 72869453) has the molecular formula C19H25FN2O3 and a molecular weight of 348.42 g/mol. Its IUPAC name is 1-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-3-prop-2-enylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-3-prop-2-enylpiperidine-3-carboxylic acid
PubChem CID72869453
Molecular FormulaC19H25FN2O3
Molecular Weight348.42 g/mol
Exact Mass348.18
IUPAC Name1-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-3-prop-2-enylpiperidine-3-carboxylic acid
SMILESC=CCC1(C(=O)O)CCCN(CCC(=O)NCc2ccc(F)cc2)C1
InChIInChI=1S/C19H25FN2O3/c1-2-9-19(18(24)25)10-3-11-22(14-19)12-8-17(23)21-13-15-4-6-16(20)7-5-15/h2,4-7H,1,3,8-14H2,(H,21,23)(H,24,25)
InChIKeyAERZYUBOEBDUQS-UHFFFAOYSA-N
XLogP2.57
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-(1H-imidazol-5-ylmethyl)-3-prop-2-enylpiperidine-3-carboxylic acid
CID 97123144
1-(1,3-benzodioxol-5-ylmethyl)-3-prop-2-enylpiperidine-3-carboxylic acid
CID 72922657
(3S)-1-(1,3-benzodioxol-5-ylmethyl)-3-prop-2-enylpiperidine-3-carboxylic acid
CID 97148072
1-[(4-fluorophenyl)methyl]-3-propylpiperidine-3-carboxylic acid
CID 63141029
(3R)-1-[(5-methylthiophen-2-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid
CID 97141674
N-[(4-fluorophenyl)methyl]-3-(2-oxo-1-pyridinyl)propanamide
CID 86979441
3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 91842375
1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid
CID 72899060
(3S)-1-[2-(benzylamino)-2-oxoethyl]-3-(cyclopropylmethyl)piperidine-3-carboxylic acid
CID 97155939
(3R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid
CID 97137305
N-[(4-chlorophenyl)methyl]-3-piperidin-1-ylpropanamide
CID 110688285
3-(azetidin-1-yl)-N-benzylpropanamide;difluoromethane;propane
CID 156875577

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-3-prop-2-enylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-3-prop-2-enylpiperidine-3-carboxylic acid (CID 72869453) is 1-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-3-prop-2-enylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-3-prop-2-enylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-3-prop-2-enylpiperidine-3-carboxylic acid is C=CCC1(C(=O)O)CCCN(CCC(=O)NCc2ccc(F)cc2)C1.
What is the InChIKey of 1-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-3-prop-2-enylpiperidine-3-carboxylic acid?
The InChIKey is AERZYUBOEBDUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN2O3/c1-2-9-19(18(24)25)10-3-11-22(14-19)12-8-17(23)21-13-15-4-6-16(20)7-5-15/h2,4-7H,1,3,8-14H2,(H,21,23)(H,24,25).
What are the key properties of 1-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-3-prop-2-enylpiperidine-3-carboxylic acid?
1-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-3-prop-2-enylpiperidine-3-carboxylic acid has a molecular weight of 348.42 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-3-prop-2-enylpiperidine-3-carboxylic acid is sourced from PubChem (CID 72869453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).