methyl 1-[[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]carbamoyl]piperidine-4-carboxylate

C16H20ClFN2O3 — CID 124562986

IUPACmethyl 1-[[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]carbamoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)N[C@@H](C)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C16H20ClFN2O3/c1-10(12-3-4-14(18)13(17)9-12)19-16(22)20-7-5-11(6-8-20)15(21)23-2/h3-4,9-11H,5-8H2,1-2H3,(H,19,22)/t10-/m0/s1
InChIKeyXXGOYCIEXKNFLS-JTQLQIEISA-N
MW342.80 g/mol
LogP3.13
Rot. Bonds3

About methyl 1-[[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]carbamoyl]piperidine-4-carboxylate

methyl 1-[[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]carbamoyl]piperidine-4-carboxylate (PubChem CID 124562986) has the molecular formula C16H20ClFN2O3 and a molecular weight of 342.80 g/mol. Its IUPAC name is methyl 1-[[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]carbamoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]carbamoyl]piperidine-4-carboxylate
PubChem CID124562986
Molecular FormulaC16H20ClFN2O3
Molecular Weight342.80 g/mol
Exact Mass342.11
IUPAC Namemethyl 1-[[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]carbamoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)N[C@@H](C)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C16H20ClFN2O3/c1-10(12-3-4-14(18)13(17)9-12)19-16(22)20-7-5-11(6-8-20)15(21)23-2/h3-4,9-11H,5-8H2,1-2H3,(H,19,22)/t10-/m0/s1
InChIKeyXXGOYCIEXKNFLS-JTQLQIEISA-N
XLogP3.13
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 ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 1-[[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]carbamoyl]piperidine-4-carboxylate with MolForge

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Related Compounds

4-acetyl-N-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-1,4-diazepane-1-carboxamide
CID 124626621
tert-butyl 4-[1-(3-chloro-4-fluorophenyl)ethylcarbamoyl]piperazine-1-carboxylate
CID 60580692
1-[1-(4-fluoro-3-methylphenyl)ethylcarbamoyl]piperidine-4-carboxylic acid
CID 122005611
1-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]piperidine-1,4-dicarboxamide
CID 94492379
1-[4-[1-(3-chloro-4-fluorophenyl)ethylamino]piperidin-1-yl]ethanone
CID 43745931
N-[1-(3-chloro-4-fluorophenyl)ethyl]-4-[2-(ethylamino)-2-oxoethyl]piperazine-1-carboxamide
CID 86838472
N-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-4-pyridin-2-ylpiperazine-1-carboxamide
CID 94659172
1-N-[1-(3,4-difluorophenyl)ethyl]-4-N-phenylpiperidine-1,4-dicarboxamide
CID 51275131
4-cyano-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]piperidine-1-carboxamide
CID 95284112
1-[[(1R)-1-(3-fluoro-4-methylphenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122015948
1-[[(1R)-1-(2,5-dichlorophenyl)ethyl]carbamoyl]piperidine-4-carboxylic acid
CID 122010841
1-(3-chloro-4-fluorophenyl)ethylurea
CID 121418014

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]carbamoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]carbamoyl]piperidine-4-carboxylate (CID 124562986) is methyl 1-[[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]carbamoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]carbamoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]carbamoyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)N[C@@H](C)c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of methyl 1-[[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]carbamoyl]piperidine-4-carboxylate?
The InChIKey is XXGOYCIEXKNFLS-JTQLQIEISA-N. The full InChI is InChI=1S/C16H20ClFN2O3/c1-10(12-3-4-14(18)13(17)9-12)19-16(22)20-7-5-11(6-8-20)15(21)23-2/h3-4,9-11H,5-8H2,1-2H3,(H,19,22)/t10-/m0/s1.
What are the key properties of methyl 1-[[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]carbamoyl]piperidine-4-carboxylate?
methyl 1-[[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]carbamoyl]piperidine-4-carboxylate has a molecular weight of 342.80 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]carbamoyl]piperidine-4-carboxylate is sourced from PubChem (CID 124562986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).