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

C18H25FN2O3 — CID 133113152

IUPAC(3R,5S)-1-(2,2-dimethylpropyl)-5-[(4-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid
SMILESCC(C)(C)CN1C[C@H](C(=O)O)C[C@H](C(=O)Nc2ccc(F)cc2)C1
InChIInChI=1S/C18H25FN2O3/c1-18(2,3)11-21-9-12(8-13(10-21)17(23)24)16(22)20-15-6-4-14(19)5-7-15/h4-7,12-13H,8-11H2,1-3H3,(H,20,22)(H,23,24)/t12-,13+/m0/s1
InChIKeyFJNXXEPNNGMPLV-QWHCGFSZSA-N
MW336.41 g/mol
LogP2.83
Rot. Bonds4

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

(3R,5S)-1-(2,2-dimethylpropyl)-5-[(4-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid (PubChem CID 133113152) has the molecular formula C18H25FN2O3 and a molecular weight of 336.41 g/mol. Its IUPAC name is (3R,5S)-1-(2,2-dimethylpropyl)-5-[(4-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,5S)-1-(2,2-dimethylpropyl)-5-[(4-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid
PubChem CID133113152
Molecular FormulaC18H25FN2O3
Molecular Weight336.41 g/mol
Exact Mass336.18
IUPAC Name(3R,5S)-1-(2,2-dimethylpropyl)-5-[(4-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid
SMILESCC(C)(C)CN1C[C@H](C(=O)O)C[C@H](C(=O)Nc2ccc(F)cc2)C1
InChIInChI=1S/C18H25FN2O3/c1-18(2,3)11-21-9-12(8-13(10-21)17(23)24)16(22)20-15-6-4-14(19)5-7-15/h4-7,12-13H,8-11H2,1-3H3,(H,20,22)(H,23,24)/t12-,13+/m0/s1
InChIKeyFJNXXEPNNGMPLV-QWHCGFSZSA-N
XLogP2.83
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,5S)-5-[(4-fluorophenyl)carbamoyl]-1-[(3-hydroxyphenyl)methyl]piperidine-3-carboxylic acid
CID 133132479
(3R,5S)-1-[(1-ethylpyrazol-4-yl)methyl]-5-[(4-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 133134912
(3R,5R)-5-[(4-fluorophenyl)carbamoyl]-1-(5-methylpyrazolidine-3-carbonyl)piperidine-3-carboxylic acid
CID 133124731
(3S,5S)-1-(2-methylpropyl)-5-[(6-methyl-3-pyridinyl)carbamoyl]piperidine-3-carboxylic acid
CID 56868089
(3S,5R)-1-(1H-imidazol-5-ylmethyl)-5-[(6-methyl-3-pyridinyl)carbamoyl]piperidine-3-carboxylic acid
CID 56868443
N-(4-fluorophenyl)cyclopropanecarboxamide
CID 532027
4-N-(4-fluorophenyl)-1-N-phenylcyclohexane-1,4-dicarboxamide
CID 109150302
N-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 45019225
4-ethyl-2-[(4-fluorophenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 114511373
(3S,5R)-3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(4-fluorophenyl)-1-(2-phenylethyl)piperidine-3,5-dicarboxamide
CID 56853967
(3S,5S)-N-(4-fluorophenyl)-1-methyl-5-[1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrrolidine-3-carboxamide
CID 92581391
(2R,3S)-3-[(4-fluorophenyl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 40636498

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-(2,2-dimethylpropyl)-5-[(4-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,5S)-1-(2,2-dimethylpropyl)-5-[(4-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid (CID 133113152) is (3R,5S)-1-(2,2-dimethylpropyl)-5-[(4-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,5S)-1-(2,2-dimethylpropyl)-5-[(4-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,5S)-1-(2,2-dimethylpropyl)-5-[(4-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid is CC(C)(C)CN1C[C@H](C(=O)O)C[C@H](C(=O)Nc2ccc(F)cc2)C1.
What is the InChIKey of (3R,5S)-1-(2,2-dimethylpropyl)-5-[(4-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid?
The InChIKey is FJNXXEPNNGMPLV-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H25FN2O3/c1-18(2,3)11-21-9-12(8-13(10-21)17(23)24)16(22)20-15-6-4-14(19)5-7-15/h4-7,12-13H,8-11H2,1-3H3,(H,20,22)(H,23,24)/t12-,13+/m0/s1.
What are the key properties of (3R,5S)-1-(2,2-dimethylpropyl)-5-[(4-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid?
(3R,5S)-1-(2,2-dimethylpropyl)-5-[(4-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid has a molecular weight of 336.41 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-(2,2-dimethylpropyl)-5-[(4-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 133113152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).