(3S,5R)-5-[(4-fluorophenyl)carbamoyl]-1-(2-methylpropyl)piperidine-3-carboxylic acid

C17H23FN2O3 — CID 56867639

IUPAC(3S,5R)-5-[(4-fluorophenyl)carbamoyl]-1-(2-methylpropyl)piperidine-3-carboxylic acid
SMILESCC(C)CN1C[C@@H](C(=O)O)C[C@@H](C(=O)Nc2ccc(F)cc2)C1
InChIInChI=1S/C17H23FN2O3/c1-11(2)8-20-9-12(7-13(10-20)17(22)23)16(21)19-15-5-3-14(18)4-6-15/h3-6,11-13H,7-10H2,1-2H3,(H,19,21)(H,22,23)/t12-,13+/m1/s1
InChIKeyQVPWCQWUFAXBCX-OLZOCXBDSA-N
MW322.38 g/mol
LogP2.44
Rot. Bonds5

About (3S,5R)-5-[(4-fluorophenyl)carbamoyl]-1-(2-methylpropyl)piperidine-3-carboxylic acid

(3S,5R)-5-[(4-fluorophenyl)carbamoyl]-1-(2-methylpropyl)piperidine-3-carboxylic acid (PubChem CID 56867639) has the molecular formula C17H23FN2O3 and a molecular weight of 322.38 g/mol. Its IUPAC name is (3S,5R)-5-[(4-fluorophenyl)carbamoyl]-1-(2-methylpropyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,5R)-5-[(4-fluorophenyl)carbamoyl]-1-(2-methylpropyl)piperidine-3-carboxylic acid
PubChem CID56867639
Molecular FormulaC17H23FN2O3
Molecular Weight322.38 g/mol
Exact Mass322.17
IUPAC Name(3S,5R)-5-[(4-fluorophenyl)carbamoyl]-1-(2-methylpropyl)piperidine-3-carboxylic acid
SMILESCC(C)CN1C[C@@H](C(=O)O)C[C@@H](C(=O)Nc2ccc(F)cc2)C1
InChIInChI=1S/C17H23FN2O3/c1-11(2)8-20-9-12(7-13(10-20)17(22)23)16(21)19-15-5-3-14(18)4-6-15/h3-6,11-13H,7-10H2,1-2H3,(H,19,21)(H,22,23)/t12-,13+/m1/s1
InChIKeyQVPWCQWUFAXBCX-OLZOCXBDSA-N
XLogP2.44
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-[(4-fluorophenyl)carbamoyl]-1-(2-methylpropyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S,5R)-5-[(4-fluorophenyl)carbamoyl]-1-(2-methylpropyl)piperidine-3-carboxylic acid (CID 56867639) is (3S,5R)-5-[(4-fluorophenyl)carbamoyl]-1-(2-methylpropyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S,5R)-5-[(4-fluorophenyl)carbamoyl]-1-(2-methylpropyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S,5R)-5-[(4-fluorophenyl)carbamoyl]-1-(2-methylpropyl)piperidine-3-carboxylic acid is CC(C)CN1C[C@@H](C(=O)O)C[C@@H](C(=O)Nc2ccc(F)cc2)C1.
What is the InChIKey of (3S,5R)-5-[(4-fluorophenyl)carbamoyl]-1-(2-methylpropyl)piperidine-3-carboxylic acid?
The InChIKey is QVPWCQWUFAXBCX-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H23FN2O3/c1-11(2)8-20-9-12(7-13(10-20)17(22)23)16(21)19-15-5-3-14(18)4-6-15/h3-6,11-13H,7-10H2,1-2H3,(H,19,21)(H,22,23)/t12-,13+/m1/s1.
What are the key properties of (3S,5R)-5-[(4-fluorophenyl)carbamoyl]-1-(2-methylpropyl)piperidine-3-carboxylic acid?
(3S,5R)-5-[(4-fluorophenyl)carbamoyl]-1-(2-methylpropyl)piperidine-3-carboxylic acid has a molecular weight of 322.38 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-[(4-fluorophenyl)carbamoyl]-1-(2-methylpropyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 56867639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).