tert-butyl 3-[(2-chloro-6-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate

C18H24ClFN2O3 — CID 71630780

IUPACtert-butyl 3-[(2-chloro-6-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C(=O)NCc2c(F)cccc2Cl)C1
InChIInChI=1S/C18H24ClFN2O3/c1-18(2,3)25-17(24)22-9-5-6-12(11-22)16(23)21-10-13-14(19)7-4-8-15(13)20/h4,7-8,12H,5-6,9-11H2,1-3H3,(H,21,23)
InChIKeyVSJLEGWHCOVUTJ-UHFFFAOYSA-N
MW370.85 g/mol
LogP3.74
Rot. Bonds3

About tert-butyl 3-[(2-chloro-6-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate

tert-butyl 3-[(2-chloro-6-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate (PubChem CID 71630780) has the molecular formula C18H24ClFN2O3 and a molecular weight of 370.85 g/mol. Its IUPAC name is tert-butyl 3-[(2-chloro-6-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2-chloro-6-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
PubChem CID71630780
Molecular FormulaC18H24ClFN2O3
Molecular Weight370.85 g/mol
Exact Mass370.15
IUPAC Nametert-butyl 3-[(2-chloro-6-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C(=O)NCc2c(F)cccc2Cl)C1
InChIInChI=1S/C18H24ClFN2O3/c1-18(2,3)25-17(24)22-9-5-6-12(11-22)16(23)21-10-13-14(19)7-4-8-15(13)20/h4,7-8,12H,5-6,9-11H2,1-3H3,(H,21,23)
InChIKeyVSJLEGWHCOVUTJ-UHFFFAOYSA-N
XLogP3.74
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.85
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S)-2-[(2-chloro-6-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 97173162
tert-butyl (3S)-3-[(2-chloro-6-fluorophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate
CID 97174804
tert-butyl 3-[[5-chloro-4-(2-ethyl-3-fluorophenyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 123166458
tert-butyl 3-(pyridin-4-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 51253317
tert-butyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 84555141
tert-butyl 3-[[(2-fluorobenzoyl)amino]carbamoyl]piperidine-1-carboxylate
CID 166104055
tert-butyl (3S)-3-[(3-chloropyrazin-2-yl)methylcarbamoyl]piperidine-1-carboxylate;sulfane
CID 161175121
tert-butyl 3-[(3-fluoro-2-pyridinyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 129067461
tert-butyl 3-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methylcarbamoyl]piperidine-1-carboxylate
CID 56552152
tert-butyl (3R)-3-[(4-cyanophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 94044438
tert-butyl (2S)-2-[(2,6-dichlorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 97173160
tert-butyl (4R)-4-[(2-chloro-6-fluorophenyl)methylcarbamoyl]-5,5-dimethyl-1,3-thiazolidine-3-carboxylate
CID 44596799

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-chloro-6-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2-chloro-6-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate (CID 71630780) is tert-butyl 3-[(2-chloro-6-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2-chloro-6-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2-chloro-6-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(C(=O)NCc2c(F)cccc2Cl)C1.
What is the InChIKey of tert-butyl 3-[(2-chloro-6-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate?
The InChIKey is VSJLEGWHCOVUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClFN2O3/c1-18(2,3)25-17(24)22-9-5-6-12(11-22)16(23)21-10-13-14(19)7-4-8-15(13)20/h4,7-8,12H,5-6,9-11H2,1-3H3,(H,21,23).
What are the key properties of tert-butyl 3-[(2-chloro-6-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate?
tert-butyl 3-[(2-chloro-6-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 370.85 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-chloro-6-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 71630780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).