methyl (3R,4R)-1-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-methylpiperidine-4-carboxylate

C16H20ClFN2O3 — CID 99830809

IUPACmethyl (3R,4R)-1-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-methylpiperidine-4-carboxylate
SMILESCOC(=O)[C@@H]1CCN(C(=O)NCc2ccc(F)c(Cl)c2)C[C@@H]1C
InChIInChI=1S/C16H20ClFN2O3/c1-10-9-20(6-5-12(10)15(21)23-2)16(22)19-8-11-3-4-14(18)13(17)7-11/h3-4,7,10,12H,5-6,8-9H2,1-2H3,(H,19,22)/t10-,12+/m0/s1
InChIKeyWOQOZMKFEQFYMO-CMPLNLGQSA-N
MW342.80 g/mol
LogP2.82
Rot. Bonds3

About methyl (3R,4R)-1-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-methylpiperidine-4-carboxylate

methyl (3R,4R)-1-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-methylpiperidine-4-carboxylate (PubChem CID 99830809) has the molecular formula C16H20ClFN2O3 and a molecular weight of 342.80 g/mol. Its IUPAC name is methyl (3R,4R)-1-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4R)-1-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-methylpiperidine-4-carboxylate
PubChem CID99830809
Molecular FormulaC16H20ClFN2O3
Molecular Weight342.80 g/mol
Exact Mass342.11
IUPAC Namemethyl (3R,4R)-1-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-methylpiperidine-4-carboxylate
SMILESCOC(=O)[C@@H]1CCN(C(=O)NCc2ccc(F)c(Cl)c2)C[C@@H]1C
InChIInChI=1S/C16H20ClFN2O3/c1-10-9-20(6-5-12(10)15(21)23-2)16(22)19-8-11-3-4-14(18)13(17)7-11/h3-4,7,10,12H,5-6,8-9H2,1-2H3,(H,19,22)/t10-,12+/m0/s1
InChIKeyWOQOZMKFEQFYMO-CMPLNLGQSA-N
XLogP2.82
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.80
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 1-[N-[(3-chloro-4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111156579
N-[(3-chloro-4-fluorophenyl)methyl]-1-(2-methoxyacetyl)piperidine-3-carboxamide
CID 72924717
N-[(3-chloro-4-fluorophenyl)methyl]-4-(4-hydroxypiperidin-1-yl)-4-oxobutanamide
CID 75437232
methyl (3S,4R)-1-[(1-cyclopropylcyclopropyl)methylcarbamoyl]-3-methylpiperidine-4-carboxylate
CID 99833134
2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 62537256
(3S,4S)-N-[(4-chlorophenyl)methyl]-3,4-dihydroxypiperidine-1-carboxamide
CID 56909428
2-(3-chloro-4-fluorophenyl)-N-[(3-cyanophenyl)methyl]morpholine-4-carboxamide
CID 102555839
ethyl 1-[N-[(3-chloro-4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110995112
N-[(4-chlorophenyl)methyl]-2,6-dimethylmorpholine-4-carboxamide
CID 108899201
N-benzyl-4-hydroxy-3-methylpiperidine-1-carboxamide
CID 104954561
1-[(3-chloro-4-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 81155927
N-[(4-chlorophenyl)methyl]-3-(methoxymethyl)piperidine-1-carboxamide
CID 90505510

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R)-1-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-methylpiperidine-4-carboxylate?
The IUPAC name of methyl (3R,4R)-1-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-methylpiperidine-4-carboxylate (CID 99830809) is methyl (3R,4R)-1-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-methylpiperidine-4-carboxylate.
What is the SMILES notation for methyl (3R,4R)-1-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-methylpiperidine-4-carboxylate?
The canonical SMILES for methyl (3R,4R)-1-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-methylpiperidine-4-carboxylate is COC(=O)[C@@H]1CCN(C(=O)NCc2ccc(F)c(Cl)c2)C[C@@H]1C.
What is the InChIKey of methyl (3R,4R)-1-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-methylpiperidine-4-carboxylate?
The InChIKey is WOQOZMKFEQFYMO-CMPLNLGQSA-N. The full InChI is InChI=1S/C16H20ClFN2O3/c1-10-9-20(6-5-12(10)15(21)23-2)16(22)19-8-11-3-4-14(18)13(17)7-11/h3-4,7,10,12H,5-6,8-9H2,1-2H3,(H,19,22)/t10-,12+/m0/s1.
What are the key properties of methyl (3R,4R)-1-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-methylpiperidine-4-carboxylate?
methyl (3R,4R)-1-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-methylpiperidine-4-carboxylate has a molecular weight of 342.80 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R)-1-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-methylpiperidine-4-carboxylate is sourced from PubChem (CID 99830809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).