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

C18H24ClFN2O3 — CID 97173162

IUPACtert-butyl (2S)-2-[(2-chloro-6-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1C(=O)NCc1c(F)cccc1Cl
InChIInChI=1S/C18H24ClFN2O3/c1-18(2,3)25-17(24)22-10-5-4-9-15(22)16(23)21-11-12-13(19)7-6-8-14(12)20/h6-8,15H,4-5,9-11H2,1-3H3,(H,21,23)/t15-/m0/s1
InChIKeyMIASKPXXHWXZRN-HNNXBMFYSA-N
MW370.85 g/mol
LogP3.88
Rot. Bonds3

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

tert-butyl (2S)-2-[(2-chloro-6-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate (PubChem CID 97173162) has the molecular formula C18H24ClFN2O3 and a molecular weight of 370.85 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2-chloro-6-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2-chloro-6-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
PubChem CID97173162
Molecular FormulaC18H24ClFN2O3
Molecular Weight370.85 g/mol
Exact Mass370.15
IUPAC Nametert-butyl (2S)-2-[(2-chloro-6-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1C(=O)NCc1c(F)cccc1Cl
InChIInChI=1S/C18H24ClFN2O3/c1-18(2,3)25-17(24)22-10-5-4-9-15(22)16(23)21-11-12-13(19)7-6-8-14(12)20/h6-8,15H,4-5,9-11H2,1-3H3,(H,21,23)/t15-/m0/s1
InChIKeyMIASKPXXHWXZRN-HNNXBMFYSA-N
XLogP3.88
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 ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S)-2-[(2,6-dichlorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 97173160
tert-butyl (2R)-2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 52855119
tert-butyl (2R)-2-[(2-chloro-6-fluorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate
CID 97167049
tert-butyl 3-[(2-chloro-6-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 71630780
tert-butyl 2-[(3-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 10544841
tert-butyl (4R)-4-[(2-chloro-6-fluorophenyl)methylcarbamoyl]-5,5-dimethyl-1,3-thiazolidine-3-carboxylate
CID 44596799
tert-butyl 2-[(2-bromophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 69248323
tert-butyl 2-(furan-2-ylmethylcarbamoyl)pyrrolidine-1-carboxylate
CID 51147296
tert-butyl (2R)-2-[(4-methoxycarbonylphenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 98990393
tert-butyl (2R)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 70053161
tert-butyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 110625462
tert-butyl (2R)-2-(1H-pyrazol-5-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 94809182

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2-chloro-6-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(2-chloro-6-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate (CID 97173162) is tert-butyl (2S)-2-[(2-chloro-6-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(2-chloro-6-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(2-chloro-6-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC[C@H]1C(=O)NCc1c(F)cccc1Cl.
What is the InChIKey of tert-butyl (2S)-2-[(2-chloro-6-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate?
The InChIKey is MIASKPXXHWXZRN-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H24ClFN2O3/c1-18(2,3)25-17(24)22-10-5-4-9-15(22)16(23)21-11-12-13(19)7-6-8-14(12)20/h6-8,15H,4-5,9-11H2,1-3H3,(H,21,23)/t15-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(2-chloro-6-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate?
tert-butyl (2S)-2-[(2-chloro-6-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 370.85 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2-chloro-6-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 97173162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).