[2-(3-carbamoyl-4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 3,3-difluoroazetidine-1-carboxylate

C18H22ClF2N3O5 — CID 138552473

IUPAC[2-(3-carbamoyl-4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 3,3-difluoroazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)NC(COC(=O)N1CC(F)(F)C1)c1ccc(Cl)c(C(N)=O)c1
InChIInChI=1S/C18H22ClF2N3O5/c1-17(2,3)29-15(26)23-13(7-28-16(27)24-8-18(20,21)9-24)10-4-5-12(19)11(6-10)14(22)25/h4-6,13H,7-9H2,1-3H3,(H2,22,25)(H,23,26)
InChIKeyXDMLVXDOLUQWLB-UHFFFAOYSA-N
MW433.84 g/mol
LogP3.09
Rot. Bonds5

About [2-(3-carbamoyl-4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 3,3-difluoroazetidine-1-carboxylate

[2-(3-carbamoyl-4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 3,3-difluoroazetidine-1-carboxylate (PubChem CID 138552473) has the molecular formula C18H22ClF2N3O5 and a molecular weight of 433.84 g/mol. Its IUPAC name is [2-(3-carbamoyl-4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 3,3-difluoroazetidine-1-carboxylate.

Molecular Properties

Compound Name[2-(3-carbamoyl-4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 3,3-difluoroazetidine-1-carboxylate
PubChem CID138552473
Molecular FormulaC18H22ClF2N3O5
Molecular Weight433.84 g/mol
Exact Mass433.12
IUPAC Name[2-(3-carbamoyl-4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 3,3-difluoroazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)NC(COC(=O)N1CC(F)(F)C1)c1ccc(Cl)c(C(N)=O)c1
InChIInChI=1S/C18H22ClF2N3O5/c1-17(2,3)29-15(26)23-13(7-28-16(27)24-8-18(20,21)9-24)10-4-5-12(19)11(6-10)14(22)25/h4-6,13H,7-9H2,1-3H3,(H2,22,25)(H,23,26)
InChIKeyXDMLVXDOLUQWLB-UHFFFAOYSA-N
XLogP3.09
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.84
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-(3-carbamoyl-4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 3,3-difluoroazetidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl N-[1-(3-carbamoyl-4-chlorophenyl)-2-(cyclopropylcarbamoyloxy)ethyl]carbamate
CID 138733170
tert-butyl N-[(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]carbamate
CID 125498304
tert-butyl N-[(1S)-1-(3,4-dichlorophenyl)-3-hydroxypropyl]carbamate
CID 27281740
tert-butyl N-[(1S)-2-aminooxy-1-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]carbamate
CID 139305617
tert-butyl 3-(2-chloro-5-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate
CID 166608371
tert-butyl 3-(3-carbamoyl-4-chlorophenoxy)azetidine-1-carboxylate
CID 57423002
tert-butyl N-[(1S)-2-amino-1-(4-chloro-3-fluorophenyl)-2-oxoethyl]carbamate
CID 178028591
tert-butyl N-[1-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2-hydroxyethyl]carbamate
CID 175023333
tert-butyl N-[(1S)-1-(2-chloro-5-fluorophenyl)-2-hydroxyethyl]carbamate
CID 125497690
tert-butyl 6-(4-chloro-3-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 142586786
tert-butyl 4-[1-(3-chloro-4-fluorophenyl)ethylcarbamoyl]piperazine-1-carboxylate
CID 60580692
tert-butyl N-[2-[[amino(morpholin-4-yl)methylidene]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate;hydroiodide
CID 111101184

Frequently Asked Questions

What is the IUPAC name of [2-(3-carbamoyl-4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 3,3-difluoroazetidine-1-carboxylate?
The IUPAC name of [2-(3-carbamoyl-4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 3,3-difluoroazetidine-1-carboxylate (CID 138552473) is [2-(3-carbamoyl-4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 3,3-difluoroazetidine-1-carboxylate.
What is the SMILES notation for [2-(3-carbamoyl-4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 3,3-difluoroazetidine-1-carboxylate?
The canonical SMILES for [2-(3-carbamoyl-4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 3,3-difluoroazetidine-1-carboxylate is CC(C)(C)OC(=O)NC(COC(=O)N1CC(F)(F)C1)c1ccc(Cl)c(C(N)=O)c1.
What is the InChIKey of [2-(3-carbamoyl-4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 3,3-difluoroazetidine-1-carboxylate?
The InChIKey is XDMLVXDOLUQWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClF2N3O5/c1-17(2,3)29-15(26)23-13(7-28-16(27)24-8-18(20,21)9-24)10-4-5-12(19)11(6-10)14(22)25/h4-6,13H,7-9H2,1-3H3,(H2,22,25)(H,23,26).
What are the key properties of [2-(3-carbamoyl-4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 3,3-difluoroazetidine-1-carboxylate?
[2-(3-carbamoyl-4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 3,3-difluoroazetidine-1-carboxylate has a molecular weight of 433.84 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-carbamoyl-4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 3,3-difluoroazetidine-1-carboxylate is sourced from PubChem (CID 138552473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).