(3S)-3-[2-(2-fluorophenyl)propan-2-ylcarbamoyl]piperidine-1-carboxylic acid

C16H21FN2O3 — CID 121481769

IUPAC(3S)-3-[2-(2-fluorophenyl)propan-2-ylcarbamoyl]piperidine-1-carboxylic acid
SMILESCC(C)(NC(=O)[C@H]1CCCN(C(=O)O)C1)c1ccccc1F
InChIInChI=1S/C16H21FN2O3/c1-16(2,12-7-3-4-8-13(12)17)18-14(20)11-6-5-9-19(10-11)15(21)22/h3-4,7-8,11H,5-6,9-10H2,1-2H3,(H,18,20)(H,21,22)/t11-/m0/s1
InChIKeySZDUEEFQRZWUPU-NSHDSACASA-N
MW308.35 g/mol
LogP2.57
Rot. Bonds3

About (3S)-3-[2-(2-fluorophenyl)propan-2-ylcarbamoyl]piperidine-1-carboxylic acid

(3S)-3-[2-(2-fluorophenyl)propan-2-ylcarbamoyl]piperidine-1-carboxylic acid (PubChem CID 121481769) has the molecular formula C16H21FN2O3 and a molecular weight of 308.35 g/mol. Its IUPAC name is (3S)-3-[2-(2-fluorophenyl)propan-2-ylcarbamoyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[2-(2-fluorophenyl)propan-2-ylcarbamoyl]piperidine-1-carboxylic acid
PubChem CID121481769
Molecular FormulaC16H21FN2O3
Molecular Weight308.35 g/mol
Exact Mass308.15
IUPAC Name(3S)-3-[2-(2-fluorophenyl)propan-2-ylcarbamoyl]piperidine-1-carboxylic acid
SMILESCC(C)(NC(=O)[C@H]1CCCN(C(=O)O)C1)c1ccccc1F
InChIInChI=1S/C16H21FN2O3/c1-16(2,12-7-3-4-8-13(12)17)18-14(20)11-6-5-9-19(10-11)15(21)22/h3-4,7-8,11H,5-6,9-10H2,1-2H3,(H,18,20)(H,21,22)/t11-/m0/s1
InChIKeySZDUEEFQRZWUPU-NSHDSACASA-N
XLogP2.57
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-1-acetyl-N-[2-(2-fluorophenyl)-2-methylpropyl]piperidine-3-carboxamide
CID 94818335
N-(2-aminoethyl)-1-[2-(2-fluorophenyl)-2-methylpropanoyl]piperidine-3-carboxamide;hydrochloride
CID 119480744
1-benzoyl-N-(1-hydroxy-2-methylpropan-2-yl)piperidine-3-carboxamide
CID 110000883
3-N-(1,1-diphenylethyl)-1-N-phenylpiperidine-1,3-dicarboxamide
CID 56523677
3-N-(2-fluorophenyl)-1-N,1-N-dimethylpiperidine-1,3-dicarboxamide
CID 56921211
(3S)-N-[2-(4-chloro-2-phenylphenyl)propan-2-yl]-1-methylpiperidine-3-carboxamide
CID 122450616
N-tert-butyl-1-[(2-fluorophenyl)methyl]piperidine-3-carboxamide
CID 43918466
(3S)-1-[2-(2-fluorophenyl)-2-methylpropanoyl]pyrrolidine-3-carboxylic acid
CID 124682167
1-acetyl-N-(2-tert-butylphenyl)piperidine-3-carboxamide
CID 110686139
(2R)-2-[[(3S)-1-(dimethylcarbamoyl)piperidine-3-carbonyl]amino]-2-methyl-3-phenylpropanoic acid
CID 97324277
tert-butyl 3-[[(2-fluorobenzoyl)amino]carbamoyl]piperidine-1-carboxylate
CID 166104055
2-[[1-(dimethylcarbamoyl)piperidine-3-carbonyl]amino]-2-methyl-3-phenylpropanoic acid
CID 75469157

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(2-fluorophenyl)propan-2-ylcarbamoyl]piperidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[2-(2-fluorophenyl)propan-2-ylcarbamoyl]piperidine-1-carboxylic acid (CID 121481769) is (3S)-3-[2-(2-fluorophenyl)propan-2-ylcarbamoyl]piperidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[2-(2-fluorophenyl)propan-2-ylcarbamoyl]piperidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[2-(2-fluorophenyl)propan-2-ylcarbamoyl]piperidine-1-carboxylic acid is CC(C)(NC(=O)[C@H]1CCCN(C(=O)O)C1)c1ccccc1F.
What is the InChIKey of (3S)-3-[2-(2-fluorophenyl)propan-2-ylcarbamoyl]piperidine-1-carboxylic acid?
The InChIKey is SZDUEEFQRZWUPU-NSHDSACASA-N. The full InChI is InChI=1S/C16H21FN2O3/c1-16(2,12-7-3-4-8-13(12)17)18-14(20)11-6-5-9-19(10-11)15(21)22/h3-4,7-8,11H,5-6,9-10H2,1-2H3,(H,18,20)(H,21,22)/t11-/m0/s1.
What are the key properties of (3S)-3-[2-(2-fluorophenyl)propan-2-ylcarbamoyl]piperidine-1-carboxylic acid?
(3S)-3-[2-(2-fluorophenyl)propan-2-ylcarbamoyl]piperidine-1-carboxylic acid has a molecular weight of 308.35 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-(2-fluorophenyl)propan-2-ylcarbamoyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 121481769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).