(3S,5S)-5-[(4-fluorophenyl)carbamoyl]-1-propan-2-ylpiperidine-3-carboxylic acid

C16H21FN2O3 — CID 56863477

IUPAC(3S,5S)-5-[(4-fluorophenyl)carbamoyl]-1-propan-2-ylpiperidine-3-carboxylic acid
SMILESCC(C)N1C[C@@H](C(=O)O)C[C@H](C(=O)Nc2ccc(F)cc2)C1
InChIInChI=1S/C16H21FN2O3/c1-10(2)19-8-11(7-12(9-19)16(21)22)15(20)18-14-5-3-13(17)4-6-14/h3-6,10-12H,7-9H2,1-2H3,(H,18,20)(H,21,22)/t11-,12-/m0/s1
InChIKeyUUJLCWDFOBWCCH-RYUDHWBXSA-N
MW308.35 g/mol
LogP2.20
Rot. Bonds4

About (3S,5S)-5-[(4-fluorophenyl)carbamoyl]-1-propan-2-ylpiperidine-3-carboxylic acid

(3S,5S)-5-[(4-fluorophenyl)carbamoyl]-1-propan-2-ylpiperidine-3-carboxylic acid (PubChem CID 56863477) has the molecular formula C16H21FN2O3 and a molecular weight of 308.35 g/mol. Its IUPAC name is (3S,5S)-5-[(4-fluorophenyl)carbamoyl]-1-propan-2-ylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,5S)-5-[(4-fluorophenyl)carbamoyl]-1-propan-2-ylpiperidine-3-carboxylic acid
PubChem CID56863477
Molecular FormulaC16H21FN2O3
Molecular Weight308.35 g/mol
Exact Mass308.15
IUPAC Name(3S,5S)-5-[(4-fluorophenyl)carbamoyl]-1-propan-2-ylpiperidine-3-carboxylic acid
SMILESCC(C)N1C[C@@H](C(=O)O)C[C@H](C(=O)Nc2ccc(F)cc2)C1
InChIInChI=1S/C16H21FN2O3/c1-10(2)19-8-11(7-12(9-19)16(21)22)15(20)18-14-5-3-13(17)4-6-14/h3-6,10-12H,7-9H2,1-2H3,(H,18,20)(H,21,22)/t11-,12-/m0/s1
InChIKeyUUJLCWDFOBWCCH-RYUDHWBXSA-N
XLogP2.20
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-[(4-fluorophenyl)carbamoyl]-1-propan-2-ylpiperidine-3-carboxylic acid?
The IUPAC name of (3S,5S)-5-[(4-fluorophenyl)carbamoyl]-1-propan-2-ylpiperidine-3-carboxylic acid (CID 56863477) is (3S,5S)-5-[(4-fluorophenyl)carbamoyl]-1-propan-2-ylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3S,5S)-5-[(4-fluorophenyl)carbamoyl]-1-propan-2-ylpiperidine-3-carboxylic acid?
The canonical SMILES for (3S,5S)-5-[(4-fluorophenyl)carbamoyl]-1-propan-2-ylpiperidine-3-carboxylic acid is CC(C)N1C[C@@H](C(=O)O)C[C@H](C(=O)Nc2ccc(F)cc2)C1.
What is the InChIKey of (3S,5S)-5-[(4-fluorophenyl)carbamoyl]-1-propan-2-ylpiperidine-3-carboxylic acid?
The InChIKey is UUJLCWDFOBWCCH-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H21FN2O3/c1-10(2)19-8-11(7-12(9-19)16(21)22)15(20)18-14-5-3-13(17)4-6-14/h3-6,10-12H,7-9H2,1-2H3,(H,18,20)(H,21,22)/t11-,12-/m0/s1.
What are the key properties of (3S,5S)-5-[(4-fluorophenyl)carbamoyl]-1-propan-2-ylpiperidine-3-carboxylic acid?
(3S,5S)-5-[(4-fluorophenyl)carbamoyl]-1-propan-2-ylpiperidine-3-carboxylic acid has a molecular weight of 308.35 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-[(4-fluorophenyl)carbamoyl]-1-propan-2-ylpiperidine-3-carboxylic acid is sourced from PubChem (CID 56863477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).