tert-butyl (3R)-3-(2,6-difluoro-4-methoxycarbonylphenyl)piperidine-1-carboxylate

C18H23F2NO4 — CID 178074096

IUPACtert-butyl (3R)-3-(2,6-difluoro-4-methoxycarbonylphenyl)piperidine-1-carboxylate
SMILESCOC(=O)c1cc(F)c([C@H]2CCCN(C(=O)OC(C)(C)C)C2)c(F)c1
InChIInChI=1S/C18H23F2NO4/c1-18(2,3)25-17(23)21-7-5-6-11(10-21)15-13(19)8-12(9-14(15)20)16(22)24-4/h8-9,11H,5-7,10H2,1-4H3/t11-/m0/s1
InChIKeyOJVXQBMZRCHHTA-NSHDSACASA-N
MW355.38 g/mol
LogP3.87
Rot. Bonds2

About tert-butyl (3R)-3-(2,6-difluoro-4-methoxycarbonylphenyl)piperidine-1-carboxylate

tert-butyl (3R)-3-(2,6-difluoro-4-methoxycarbonylphenyl)piperidine-1-carboxylate (PubChem CID 178074096) has the molecular formula C18H23F2NO4 and a molecular weight of 355.38 g/mol. Its IUPAC name is tert-butyl (3R)-3-(2,6-difluoro-4-methoxycarbonylphenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(2,6-difluoro-4-methoxycarbonylphenyl)piperidine-1-carboxylate
PubChem CID178074096
Molecular FormulaC18H23F2NO4
Molecular Weight355.38 g/mol
Exact Mass355.16
IUPAC Nametert-butyl (3R)-3-(2,6-difluoro-4-methoxycarbonylphenyl)piperidine-1-carboxylate
SMILESCOC(=O)c1cc(F)c([C@H]2CCCN(C(=O)OC(C)(C)C)C2)c(F)c1
InChIInChI=1S/C18H23F2NO4/c1-18(2,3)25-17(23)21-7-5-6-11(10-21)15-13(19)8-12(9-14(15)20)16(22)24-4/h8-9,11H,5-7,10H2,1-4H3/t11-/m0/s1
InChIKeyOJVXQBMZRCHHTA-NSHDSACASA-N
XLogP3.87
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(3-fluoro-5-methoxycarbonylphenyl)piperidine-1-carboxylate
CID 91123600
tert-butyl (3R)-3-(4-methoxycarbonyl-3-methylphenyl)piperidine-1-carboxylate
CID 176562810
tert-butyl 3-(4-methoxycarbonylphenyl)azetidine-1-carboxylate
CID 59452083
tert-butyl (3R)-3-(2,3,6-trifluorophenyl)pyrrolidine-1-carboxylate
CID 174955976
methyl 1-(cyclopropylmethyl)-3-fluoro-2-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-5-carboxylate
CID 176811540
4-fluoro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]benzoic acid
CID 113227118
tert-butyl 3-(5-amino-1-ethyl-3-methoxycarbonylpyrazol-4-yl)piperidine-1-carboxylate
CID 165475381
tert-butyl 3-pyridin-4-ylpiperidine-1-carboxylate
CID 164734560
tert-butyl 3-[(4,5-diamino-2-fluorobenzoyl)amino]piperidine-1-carboxylate
CID 166815279
tert-butyl 3-[(3-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate
CID 51255258
tert-butyl 3-[3-(2,4,6-trifluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 66618105
tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate;methyl 2-fluorobenzoate
CID 145220856

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(2,6-difluoro-4-methoxycarbonylphenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-(2,6-difluoro-4-methoxycarbonylphenyl)piperidine-1-carboxylate (CID 178074096) is tert-butyl (3R)-3-(2,6-difluoro-4-methoxycarbonylphenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-(2,6-difluoro-4-methoxycarbonylphenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-(2,6-difluoro-4-methoxycarbonylphenyl)piperidine-1-carboxylate is COC(=O)c1cc(F)c([C@H]2CCCN(C(=O)OC(C)(C)C)C2)c(F)c1.
What is the InChIKey of tert-butyl (3R)-3-(2,6-difluoro-4-methoxycarbonylphenyl)piperidine-1-carboxylate?
The InChIKey is OJVXQBMZRCHHTA-NSHDSACASA-N. The full InChI is InChI=1S/C18H23F2NO4/c1-18(2,3)25-17(23)21-7-5-6-11(10-21)15-13(19)8-12(9-14(15)20)16(22)24-4/h8-9,11H,5-7,10H2,1-4H3/t11-/m0/s1.
What are the key properties of tert-butyl (3R)-3-(2,6-difluoro-4-methoxycarbonylphenyl)piperidine-1-carboxylate?
tert-butyl (3R)-3-(2,6-difluoro-4-methoxycarbonylphenyl)piperidine-1-carboxylate has a molecular weight of 355.38 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(2,6-difluoro-4-methoxycarbonylphenyl)piperidine-1-carboxylate is sourced from PubChem (CID 178074096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).