tert-butyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]piperidine-1-carboxylate

C17H22ClFN2O3 — CID 84555141

IUPACtert-butyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C(=O)Nc2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C17H22ClFN2O3/c1-17(2,3)24-16(23)21-8-4-5-11(10-21)15(22)20-12-6-7-14(19)13(18)9-12/h6-7,9,11H,4-5,8,10H2,1-3H3,(H,20,22)
InChIKeyWZSCZGKRUFKULT-UHFFFAOYSA-N
MW356.83 g/mol
LogP4.06
Rot. Bonds2

About tert-butyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]piperidine-1-carboxylate

tert-butyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]piperidine-1-carboxylate (PubChem CID 84555141) has the molecular formula C17H22ClFN2O3 and a molecular weight of 356.83 g/mol. Its IUPAC name is tert-butyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]piperidine-1-carboxylate
PubChem CID84555141
Molecular FormulaC17H22ClFN2O3
Molecular Weight356.83 g/mol
Exact Mass356.13
IUPAC Nametert-butyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C(=O)Nc2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C17H22ClFN2O3/c1-17(2,3)24-16(23)21-8-4-5-11(10-21)15(22)20-12-6-7-14(19)13(18)9-12/h6-7,9,11H,4-5,8,10H2,1-3H3,(H,20,22)
InChIKeyWZSCZGKRUFKULT-UHFFFAOYSA-N
XLogP4.06
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.83
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[(4-fluoro-3-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 122513398
tert-butyl (3S)-3-[(4-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 42053071
tert-butyl 3-[(4-bromo-3-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 84554271
tert-butyl 3-[(4-methoxyphenyl)carbamoyl]piperidine-1-carboxylate
CID 24513638
tert-butyl 3-(3-chloro-4-fluoroanilino)pyrrolidine-1-carboxylate
CID 66657070
N-(3-chloro-4-fluorophenyl)-1-(furan-3-carbonyl)piperidine-3-carboxamide
CID 42948189
tert-butyl 3-[(3-methoxyphenyl)carbamoyl]piperidine-1-carboxylate
CID 24535934
N-(3-chloro-4-fluorophenyl)cyclopentanecarboxamide
CID 845055
tert-butyl 3-[(3-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate
CID 51255258
tert-butyl 3-[(4-methyl-3-morpholin-4-ylsulfonylphenyl)carbamoyl]piperidine-1-carboxylate
CID 24515330
tert-butyl 3-[[4-(ethylsulfonylamino)phenyl]carbamoyl]piperidine-1-carboxylate
CID 55960977
(3S)-N-(3-chloro-4-fluorophenyl)-1-(2-oxopropanoyl)pyrrolidine-3-carboxamide
CID 159674801

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]piperidine-1-carboxylate (CID 84555141) is tert-butyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(C(=O)Nc2ccc(F)c(Cl)c2)C1.
What is the InChIKey of tert-butyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]piperidine-1-carboxylate?
The InChIKey is WZSCZGKRUFKULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClFN2O3/c1-17(2,3)24-16(23)21-8-4-5-11(10-21)15(22)20-12-6-7-14(19)13(18)9-12/h6-7,9,11H,4-5,8,10H2,1-3H3,(H,20,22).
What are the key properties of tert-butyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]piperidine-1-carboxylate?
tert-butyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]piperidine-1-carboxylate has a molecular weight of 356.83 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 84555141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).