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

C15H17ClFN2NiO3- — CID 153400255

IUPACethyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate;nickel
SMILES[CH2-]COC(=O)N1CCC[C@H](C(=O)Nc2ccc(Cl)c(F)c2)C1.[Ni]
InChIInChI=1S/C15H17ClFN2O3.Ni/c1-2-22-15(21)19-7-3-4-10(9-19)14(20)18-11-5-6-12(16)13(17)8-11;/h5-6,8,10H,1-4,7,9H2,(H,18,20);/q-1;/t10-;/m0./s1
InChIKeyKOKTYYILYXUBLU-PPHPATTJSA-N
MW386.46 g/mol
LogP3.10
Rot. Bonds3

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

ethyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate;nickel (PubChem CID 153400255) has the molecular formula C15H17ClFN2NiO3- and a molecular weight of 386.46 g/mol. Its IUPAC name is ethyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate;nickel.

Molecular Properties

Compound Nameethyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate;nickel
PubChem CID153400255
Molecular FormulaC15H17ClFN2NiO3-
Molecular Weight386.46 g/mol
Exact Mass385.03
IUPAC Nameethyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate;nickel
SMILES[CH2-]COC(=O)N1CCC[C@H](C(=O)Nc2ccc(Cl)c(F)c2)C1.[Ni]
InChIInChI=1S/C15H17ClFN2O3.Ni/c1-2-22-15(21)19-7-3-4-10(9-19)14(20)18-11-5-6-12(16)13(17)8-11;/h5-6,8,10H,1-4,7,9H2,(H,18,20);/q-1;/t10-;/m0./s1
InChIKeyKOKTYYILYXUBLU-PPHPATTJSA-N
XLogP3.10
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-N-(4-chloro-3-fluorophenyl)-1-N-ethylpiperidine-1,3-dicarboxamide;nickel
CID 153400238
(3R)-N-(4-chloro-3-fluorophenyl)-1-(cyclopropanecarbonyl)piperidine-3-carboxamide
CID 94207901
(3S)-3-N-(4-chloro-3-fluorophenyl)-1-N-methylpiperidine-1,3-dicarboxamide
CID 166027295
(3S)-3-N-(4-chloro-3-fluorophenyl)-1-N-ethylpiperidine-1,3-dicarboxamide;methane;(4-nitrophenyl) (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 167544804
chloro acetate;(3S)-N-(4-chloro-3-fluorophenyl)piperidine-3-carboxamide;methane;methyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 167622055
tert-butyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 84555141
methyl 3-[[3-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 146337052
(3S)-N-(4-chloro-3-fluorophenyl)-1-[4-[2-(diaminomethylideneamino)ethyl]piperazine-1-carbonyl]piperidine-3-carboxamide
CID 172908702
N-(4-chloro-3-fluorophenyl)cyclopropanecarboxamide
CID 60776243
2-[2-fluoro-4-[[1-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]amino]phenyl]acetic acid
CID 122110171
tert-butyl 3-[(4-fluoro-3-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 122513398
1-[(2,4-dichlorophenyl)methyl]-N-(3,4-difluorophenyl)piperidine-3-carboxamide
CID 43925020

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate;nickel?
The IUPAC name of ethyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate;nickel (CID 153400255) is ethyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate;nickel.
What is the SMILES notation for ethyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate;nickel?
The canonical SMILES for ethyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate;nickel is [CH2-]COC(=O)N1CCC[C@H](C(=O)Nc2ccc(Cl)c(F)c2)C1.[Ni].
What is the InChIKey of ethyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate;nickel?
The InChIKey is KOKTYYILYXUBLU-PPHPATTJSA-N. The full InChI is InChI=1S/C15H17ClFN2O3.Ni/c1-2-22-15(21)19-7-3-4-10(9-19)14(20)18-11-5-6-12(16)13(17)8-11;/h5-6,8,10H,1-4,7,9H2,(H,18,20);/q-1;/t10-;/m0./s1.
What are the key properties of ethyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate;nickel?
ethyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate;nickel has a molecular weight of 386.46 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate;nickel is sourced from PubChem (CID 153400255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).