tert-butyl 3-[2-(4-chloro-3-methylphenyl)ethyl]azetidine-1-carboxylate

C17H24ClNO2 — CID 159708612

IUPACtert-butyl 3-[2-(4-chloro-3-methylphenyl)ethyl]azetidine-1-carboxylate
SMILESCc1cc(CCC2CN(C(=O)OC(C)(C)C)C2)ccc1Cl
InChIInChI=1S/C17H24ClNO2/c1-12-9-13(7-8-15(12)18)5-6-14-10-19(11-14)16(20)21-17(2,3)4/h7-9,14H,5-6,10-11H2,1-4H3
InChIKeyYPGQKDKHTHMIBF-UHFFFAOYSA-N
MW309.84 g/mol
LogP4.45
Rot. Bonds3

About tert-butyl 3-[2-(4-chloro-3-methylphenyl)ethyl]azetidine-1-carboxylate

tert-butyl 3-[2-(4-chloro-3-methylphenyl)ethyl]azetidine-1-carboxylate (PubChem CID 159708612) has the molecular formula C17H24ClNO2 and a molecular weight of 309.84 g/mol. Its IUPAC name is tert-butyl 3-[2-(4-chloro-3-methylphenyl)ethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(4-chloro-3-methylphenyl)ethyl]azetidine-1-carboxylate
PubChem CID159708612
Molecular FormulaC17H24ClNO2
Molecular Weight309.84 g/mol
Exact Mass309.15
IUPAC Nametert-butyl 3-[2-(4-chloro-3-methylphenyl)ethyl]azetidine-1-carboxylate
SMILESCc1cc(CCC2CN(C(=O)OC(C)(C)C)C2)ccc1Cl
InChIInChI=1S/C17H24ClNO2/c1-12-9-13(7-8-15(12)18)5-6-14-10-19(11-14)16(20)21-17(2,3)4/h7-9,14H,5-6,10-11H2,1-4H3
InChIKeyYPGQKDKHTHMIBF-UHFFFAOYSA-N
XLogP4.45
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 3-[(4-chloro-3-methylphenyl)methyl]-4-oxopyrrolidine-1-carboxylate
CID 165484487
tert-butyl 3-[(3-chloro-4-methylphenyl)methylamino]azetidine-1-carboxylate
CID 107241821
tert-butyl 3-[2-[(4-chlorophenyl)methoxy]ethyl]azetidine-1-carboxylate
CID 66974099
tert-butyl 4-[2-(4-methylphenyl)ethyl]piperidine-1-carboxylate
CID 65142715
tert-butyl 3-[(3,4-dichlorophenoxy)methyl]azetidine-1-carboxylate
CID 139271449
tert-butyl 3-[3-(4-amino-3-chlorophenyl)propyl]pyrrolidine-1-carboxylate
CID 143704360
tert-butyl (3S)-3-[2-(4-aminophenyl)ethyl]pyrrolidine-1-carboxylate
CID 67239593
tert-butyl 3-[(3-bromo-4-chlorophenyl)methylamino]azetidine-1-carboxylate
CID 107241982
tert-butyl 3-(2-pyrimidin-2-ylethyl)azetidine-1-carboxylate
CID 152975023
tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
CID 143766632
tert-butyl 6-[(3-bromo-4-chlorophenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238808
3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]benzoic acid
CID 57421826

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(4-chloro-3-methylphenyl)ethyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(4-chloro-3-methylphenyl)ethyl]azetidine-1-carboxylate (CID 159708612) is tert-butyl 3-[2-(4-chloro-3-methylphenyl)ethyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(4-chloro-3-methylphenyl)ethyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(4-chloro-3-methylphenyl)ethyl]azetidine-1-carboxylate is Cc1cc(CCC2CN(C(=O)OC(C)(C)C)C2)ccc1Cl.
What is the InChIKey of tert-butyl 3-[2-(4-chloro-3-methylphenyl)ethyl]azetidine-1-carboxylate?
The InChIKey is YPGQKDKHTHMIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO2/c1-12-9-13(7-8-15(12)18)5-6-14-10-19(11-14)16(20)21-17(2,3)4/h7-9,14H,5-6,10-11H2,1-4H3.
What are the key properties of tert-butyl 3-[2-(4-chloro-3-methylphenyl)ethyl]azetidine-1-carboxylate?
tert-butyl 3-[2-(4-chloro-3-methylphenyl)ethyl]azetidine-1-carboxylate has a molecular weight of 309.84 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(4-chloro-3-methylphenyl)ethyl]azetidine-1-carboxylate is sourced from PubChem (CID 159708612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).