ethyl (3R)-3-[(2-fluorophenyl)methyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxylate

C20H22FNO3S — CID 25381757

IUPACethyl (3R)-3-[(2-fluorophenyl)methyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2ccccc2F)CCCN(C(=O)c2cccs2)C1
InChIInChI=1S/C20H22FNO3S/c1-2-25-19(24)20(13-15-7-3-4-8-16(15)21)10-6-11-22(14-20)18(23)17-9-5-12-26-17/h3-5,7-9,12H,2,6,10-11,13-14H2,1H3/t20-/m1/s1
InChIKeyKPIDMVQMWVGWIV-HXUWFJFHSA-N
MW375.47 g/mol
LogP3.92
Rot. Bonds5

About ethyl (3R)-3-[(2-fluorophenyl)methyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxylate

ethyl (3R)-3-[(2-fluorophenyl)methyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxylate (PubChem CID 25381757) has the molecular formula C20H22FNO3S and a molecular weight of 375.47 g/mol. Its IUPAC name is ethyl (3R)-3-[(2-fluorophenyl)methyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-3-[(2-fluorophenyl)methyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxylate
PubChem CID25381757
Molecular FormulaC20H22FNO3S
Molecular Weight375.47 g/mol
Exact Mass375.13
IUPAC Nameethyl (3R)-3-[(2-fluorophenyl)methyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2ccccc2F)CCCN(C(=O)c2cccs2)C1
InChIInChI=1S/C20H22FNO3S/c1-2-25-19(24)20(13-15-7-3-4-8-16(15)21)10-6-11-22(14-20)18(23)17-9-5-12-26-17/h3-5,7-9,12H,2,6,10-11,13-14H2,1H3/t20-/m1/s1
InChIKeyKPIDMVQMWVGWIV-HXUWFJFHSA-N
XLogP3.92
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3R)-3-[(2-fluorophenyl)methyl]-1-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)piperidine-3-carboxylate
CID 42594729
ethyl (3S)-3-[(2-fluorophenyl)methyl]-1-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)piperidine-3-carboxylate
CID 42594730
ethyl (3S)-3-[(2-fluorophenyl)methyl]-1-(2-methoxyacetyl)piperidine-3-carboxylate
CID 42466063
ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxylate
CID 26396230
ethyl (3R)-1-but-3-enoyl-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate
CID 25365354
ethyl (3S)-3-[(2-fluorophenyl)methyl]-1-(3-methoxypropanoyl)piperidine-3-carboxylate
CID 42346729
ethyl 3-[(2-fluorophenyl)methyl]-1-(2-methylimidazo[1,2-a]pyrimidine-3-carbonyl)piperidine-3-carboxylate
CID 45209639
ethyl (3R)-3-[(2-fluorophenyl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]piperidine-3-carboxylate
CID 25384143
ethyl (3S)-3-[(2-fluorophenyl)methyl]-1-(2-imidazol-1-ylacetyl)piperidine-3-carboxylate
CID 42095294
ethyl (3R)-1-[(2-fluorophenyl)carbamoyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
CID 42564543
ethyl 1-[(5-acetylthiophen-3-yl)methyl]-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate
CID 45203487
3-ethyl-1-(thiophene-2-carbonyl)piperidine-3-carboxylic acid
CID 55164529

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[(2-fluorophenyl)methyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-3-[(2-fluorophenyl)methyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxylate (CID 25381757) is ethyl (3R)-3-[(2-fluorophenyl)methyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-3-[(2-fluorophenyl)methyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-3-[(2-fluorophenyl)methyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxylate is CCOC(=O)[C@@]1(Cc2ccccc2F)CCCN(C(=O)c2cccs2)C1.
What is the InChIKey of ethyl (3R)-3-[(2-fluorophenyl)methyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxylate?
The InChIKey is KPIDMVQMWVGWIV-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H22FNO3S/c1-2-25-19(24)20(13-15-7-3-4-8-16(15)21)10-6-11-22(14-20)18(23)17-9-5-12-26-17/h3-5,7-9,12H,2,6,10-11,13-14H2,1H3/t20-/m1/s1.
What are the key properties of ethyl (3R)-3-[(2-fluorophenyl)methyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxylate?
ethyl (3R)-3-[(2-fluorophenyl)methyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxylate has a molecular weight of 375.47 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[(2-fluorophenyl)methyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 25381757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).