methyl 4-chloro-2-[[2-[3-(trifluoromethyl)diazirin-3-yl]pyrrolidin-1-yl]methyl]benzoate

C15H15ClF3N3O2 — CID 167963690

IUPACmethyl 4-chloro-2-[[2-[3-(trifluoromethyl)diazirin-3-yl]pyrrolidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cl)cc1CN1CCCC1C1(C(F)(F)F)N=N1
InChIInChI=1S/C15H15ClF3N3O2/c1-24-13(23)11-5-4-10(16)7-9(11)8-22-6-2-3-12(22)14(20-21-14)15(17,18)19/h4-5,7,12H,2-3,6,8H2,1H3
InChIKeyHSBRUABIEJBXEO-UHFFFAOYSA-N
MW361.75 g/mol
LogP3.82
Rot. Bonds4

About methyl 4-chloro-2-[[2-[3-(trifluoromethyl)diazirin-3-yl]pyrrolidin-1-yl]methyl]benzoate

methyl 4-chloro-2-[[2-[3-(trifluoromethyl)diazirin-3-yl]pyrrolidin-1-yl]methyl]benzoate (PubChem CID 167963690) has the molecular formula C15H15ClF3N3O2 and a molecular weight of 361.75 g/mol. Its IUPAC name is methyl 4-chloro-2-[[2-[3-(trifluoromethyl)diazirin-3-yl]pyrrolidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[[2-[3-(trifluoromethyl)diazirin-3-yl]pyrrolidin-1-yl]methyl]benzoate
PubChem CID167963690
Molecular FormulaC15H15ClF3N3O2
Molecular Weight361.75 g/mol
Exact Mass361.08
IUPAC Namemethyl 4-chloro-2-[[2-[3-(trifluoromethyl)diazirin-3-yl]pyrrolidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cl)cc1CN1CCCC1C1(C(F)(F)F)N=N1
InChIInChI=1S/C15H15ClF3N3O2/c1-24-13(23)11-5-4-10(16)7-9(11)8-22-6-2-3-12(22)14(20-21-14)15(17,18)19/h4-5,7,12H,2-3,6,8H2,1H3
InChIKeyHSBRUABIEJBXEO-UHFFFAOYSA-N
XLogP3.82
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.75
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(2-ethylpyrrolidin-1-yl)methyl]benzoate
CID 82969492
1-[(5-chloro-2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 175978099
1-[(4-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 114850863
2-[1-[(5-chloro-2-methoxyphenyl)methyl]pyrrolidin-2-yl]acetic acid
CID 61371710
tert-butyl (2R)-1-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxylate
CID 115537654
methyl 4-chloro-2-[(5-chloro-2-fluorophenyl)methylamino]benzoate
CID 114841641
2-[1-[(5-chloro-2-fluorophenyl)methyl]pyrrolidin-2-yl]acetic acid
CID 114866950
[(2R)-1-[(5-chloro-2-methoxyphenyl)methyl]pyrrolidin-2-yl]methanol
CID 62733109
methyl 4-chloro-2-(cyclopropanecarbonyl)benzoate
CID 162363879
4-chloro-2-methoxycarbonylbenzoic acid
CID 58541939
N-[[1-[(5-chloro-2-methoxyphenyl)methyl]pyrrolidin-2-yl]methyl]cyclopropanamine
CID 62581996
1-[(5-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carbothioamide
CID 103046598

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[[2-[3-(trifluoromethyl)diazirin-3-yl]pyrrolidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-chloro-2-[[2-[3-(trifluoromethyl)diazirin-3-yl]pyrrolidin-1-yl]methyl]benzoate (CID 167963690) is methyl 4-chloro-2-[[2-[3-(trifluoromethyl)diazirin-3-yl]pyrrolidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-chloro-2-[[2-[3-(trifluoromethyl)diazirin-3-yl]pyrrolidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-chloro-2-[[2-[3-(trifluoromethyl)diazirin-3-yl]pyrrolidin-1-yl]methyl]benzoate is COC(=O)c1ccc(Cl)cc1CN1CCCC1C1(C(F)(F)F)N=N1.
What is the InChIKey of methyl 4-chloro-2-[[2-[3-(trifluoromethyl)diazirin-3-yl]pyrrolidin-1-yl]methyl]benzoate?
The InChIKey is HSBRUABIEJBXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClF3N3O2/c1-24-13(23)11-5-4-10(16)7-9(11)8-22-6-2-3-12(22)14(20-21-14)15(17,18)19/h4-5,7,12H,2-3,6,8H2,1H3.
What are the key properties of methyl 4-chloro-2-[[2-[3-(trifluoromethyl)diazirin-3-yl]pyrrolidin-1-yl]methyl]benzoate?
methyl 4-chloro-2-[[2-[3-(trifluoromethyl)diazirin-3-yl]pyrrolidin-1-yl]methyl]benzoate has a molecular weight of 361.75 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[[2-[3-(trifluoromethyl)diazirin-3-yl]pyrrolidin-1-yl]methyl]benzoate is sourced from PubChem (CID 167963690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).