tert-butyl 3-(2-chloro-5-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate

C20H29ClN2O4 — CID 166608371

IUPACtert-butyl 3-(2-chloro-5-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate
SMILESCc1ccc(Cl)c(C2(NC(=O)OC(C)(C)C)CN(C(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C20H29ClN2O4/c1-13-8-9-15(21)14(10-13)20(22-16(24)26-18(2,3)4)11-23(12-20)17(25)27-19(5,6)7/h8-10H,11-12H2,1-7H3,(H,22,24)
InChIKeyFSQJCDAPNUNSLR-UHFFFAOYSA-N
MW396.92 g/mol
LogP4.62
Rot. Bonds2

About tert-butyl 3-(2-chloro-5-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate

tert-butyl 3-(2-chloro-5-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate (PubChem CID 166608371) has the molecular formula C20H29ClN2O4 and a molecular weight of 396.92 g/mol. Its IUPAC name is tert-butyl 3-(2-chloro-5-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-chloro-5-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate
PubChem CID166608371
Molecular FormulaC20H29ClN2O4
Molecular Weight396.92 g/mol
Exact Mass396.18
IUPAC Nametert-butyl 3-(2-chloro-5-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate
SMILESCc1ccc(Cl)c(C2(NC(=O)OC(C)(C)C)CN(C(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C20H29ClN2O4/c1-13-8-9-15(21)14(10-13)20(22-16(24)26-18(2,3)4)11-23(12-20)17(25)27-19(5,6)7/h8-10H,11-12H2,1-7H3,(H,22,24)
InChIKeyFSQJCDAPNUNSLR-UHFFFAOYSA-N
XLogP4.62
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(3-fluoro-4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate
CID 166608345
tert-butyl 3-(4-bromo-2,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate
CID 166608183
tert-butyl 3-(3,4-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate
CID 166608452
tert-butyl 3-(2-fluoro-6-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate
CID 166608448
tert-butyl 3-[2,6-di(propan-2-yl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate
CID 166608488
tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-phenylphenyl)azetidine-1-carboxylate
CID 166608186
tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-propylphenyl)azetidine-1-carboxylate
CID 166608188
tert-butyl 3-(2-methylnaphthalen-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate
CID 166608175
tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphtho[2,3-b][1]benzofuran-2-ylazetidine-1-carboxylate
CID 166608332
tert-butyl N-[1-(4-chloro-3-pyridinyl)cyclopropyl]carbamate
CID 129242449
tert-butyl 4-(2-chloro-4-methylanilino)piperidine-1-carboxylate
CID 103618172
tert-butyl 3-fluoro-3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate
CID 129250649

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-chloro-5-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-chloro-5-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate (CID 166608371) is tert-butyl 3-(2-chloro-5-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-chloro-5-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-chloro-5-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate is Cc1ccc(Cl)c(C2(NC(=O)OC(C)(C)C)CN(C(=O)OC(C)(C)C)C2)c1.
What is the InChIKey of tert-butyl 3-(2-chloro-5-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate?
The InChIKey is FSQJCDAPNUNSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN2O4/c1-13-8-9-15(21)14(10-13)20(22-16(24)26-18(2,3)4)11-23(12-20)17(25)27-19(5,6)7/h8-10H,11-12H2,1-7H3,(H,22,24).
What are the key properties of tert-butyl 3-(2-chloro-5-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate?
tert-butyl 3-(2-chloro-5-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate has a molecular weight of 396.92 g/mol, XLogP of 4.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-chloro-5-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate is sourced from PubChem (CID 166608371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).