(3,5-dichlorophenyl)methyl 3-(methylamino)azetidine-1-carboxylate

C12H14Cl2N2O2 — CID 155931886

IUPAC(3,5-dichlorophenyl)methyl 3-(methylamino)azetidine-1-carboxylate
SMILESCNC1CN(C(=O)OCc2cc(Cl)cc(Cl)c2)C1
InChIInChI=1S/C12H14Cl2N2O2/c1-15-11-5-16(6-11)12(17)18-7-8-2-9(13)4-10(14)3-8/h2-4,11,15H,5-7H2,1H3
InChIKeyUWOQFIRWKXBONW-UHFFFAOYSA-N
MW289.16 g/mol
LogP2.53
Rot. Bonds3

About (3,5-dichlorophenyl)methyl 3-(methylamino)azetidine-1-carboxylate

(3,5-dichlorophenyl)methyl 3-(methylamino)azetidine-1-carboxylate (PubChem CID 155931886) has the molecular formula C12H14Cl2N2O2 and a molecular weight of 289.16 g/mol. Its IUPAC name is (3,5-dichlorophenyl)methyl 3-(methylamino)azetidine-1-carboxylate.

Molecular Properties

Compound Name(3,5-dichlorophenyl)methyl 3-(methylamino)azetidine-1-carboxylate
PubChem CID155931886
Molecular FormulaC12H14Cl2N2O2
Molecular Weight289.16 g/mol
Exact Mass288.04
IUPAC Name(3,5-dichlorophenyl)methyl 3-(methylamino)azetidine-1-carboxylate
SMILESCNC1CN(C(=O)OCc2cc(Cl)cc(Cl)c2)C1
InChIInChI=1S/C12H14Cl2N2O2/c1-15-11-5-16(6-11)12(17)18-7-8-2-9(13)4-10(14)3-8/h2-4,11,15H,5-7H2,1H3
InChIKeyUWOQFIRWKXBONW-UHFFFAOYSA-N
XLogP2.53
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.16
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3,5-dichlorophenyl)methyl (3R)-3-(methylamino)pyrrolidine-1-carboxylate
CID 155931753
benzyl 3-(methylamino)azetidine-1-carboxylate
CID 91800975
(3,5-dichlorophenyl)methyl (3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 139450396
(3,5-dichlorophenyl)methyl (3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride
CID 155231497
(3,5-dichlorophenyl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 86722683
(3,5-dichlorophenyl)methyl 4-aminopiperidine-1-carboxylate;hydrochloride
CID 86722638
(3,5-dichlorophenyl)methyl (3aR,6aS)-2-(4-hydroxybenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 86298903
(3,5-dichlorophenyl)methyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidine-1-carboxylate
CID 86722673
4-[(3,5-dichlorophenyl)methoxycarbonylamino]piperidine-1-carboxylic acid
CID 90219295
benzyl 3-(methylamino)piperidine-1-carboxylate
CID 45072221
(3,5-dichlorophenyl)methyl (3aS,6aS)-2-(5-sulfamoylthiophene-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 146190578
4-[[(3aS,6aR)-2-[(3,5-dichlorophenyl)methoxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]-2-hydroxybenzoic acid
CID 118270600

Frequently Asked Questions

What is the IUPAC name of (3,5-dichlorophenyl)methyl 3-(methylamino)azetidine-1-carboxylate?
The IUPAC name of (3,5-dichlorophenyl)methyl 3-(methylamino)azetidine-1-carboxylate (CID 155931886) is (3,5-dichlorophenyl)methyl 3-(methylamino)azetidine-1-carboxylate.
What is the SMILES notation for (3,5-dichlorophenyl)methyl 3-(methylamino)azetidine-1-carboxylate?
The canonical SMILES for (3,5-dichlorophenyl)methyl 3-(methylamino)azetidine-1-carboxylate is CNC1CN(C(=O)OCc2cc(Cl)cc(Cl)c2)C1.
What is the InChIKey of (3,5-dichlorophenyl)methyl 3-(methylamino)azetidine-1-carboxylate?
The InChIKey is UWOQFIRWKXBONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2O2/c1-15-11-5-16(6-11)12(17)18-7-8-2-9(13)4-10(14)3-8/h2-4,11,15H,5-7H2,1H3.
What are the key properties of (3,5-dichlorophenyl)methyl 3-(methylamino)azetidine-1-carboxylate?
(3,5-dichlorophenyl)methyl 3-(methylamino)azetidine-1-carboxylate has a molecular weight of 289.16 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichlorophenyl)methyl 3-(methylamino)azetidine-1-carboxylate is sourced from PubChem (CID 155931886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).