methyl 1-[(2-chloro-4-cyanophenyl)methyl]pyrrolidine-3-carboxylate

C14H15ClN2O2 — CID 102669654

IUPACmethyl 1-[(2-chloro-4-cyanophenyl)methyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(Cc2ccc(C#N)cc2Cl)C1
InChIInChI=1S/C14H15ClN2O2/c1-19-14(18)12-4-5-17(9-12)8-11-3-2-10(7-16)6-13(11)15/h2-3,6,12H,4-5,8-9H2,1H3
InChIKeyXZIXLYGDSDDOIS-UHFFFAOYSA-N
MW278.74 g/mol
LogP2.21
Rot. Bonds3

About methyl 1-[(2-chloro-4-cyanophenyl)methyl]pyrrolidine-3-carboxylate

methyl 1-[(2-chloro-4-cyanophenyl)methyl]pyrrolidine-3-carboxylate (PubChem CID 102669654) has the molecular formula C14H15ClN2O2 and a molecular weight of 278.74 g/mol. Its IUPAC name is methyl 1-[(2-chloro-4-cyanophenyl)methyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2-chloro-4-cyanophenyl)methyl]pyrrolidine-3-carboxylate
PubChem CID102669654
Molecular FormulaC14H15ClN2O2
Molecular Weight278.74 g/mol
Exact Mass278.08
IUPAC Namemethyl 1-[(2-chloro-4-cyanophenyl)methyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(Cc2ccc(C#N)cc2Cl)C1
InChIInChI=1S/C14H15ClN2O2/c1-19-14(18)12-4-5-17(9-12)8-11-3-2-10(7-16)6-13(11)15/h2-3,6,12H,4-5,8-9H2,1H3
InChIKeyXZIXLYGDSDDOIS-UHFFFAOYSA-N
XLogP2.21
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[(2-chloro-4-cyanophenyl)methyl]piperidine-3-carboxylate
CID 102665273
methyl 1-[(5-cyano-2-fluorophenyl)methyl]piperidine-4-carboxylate
CID 24702391
3-chloro-4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]benzonitrile
CID 106669441
3-chloro-4-[[(3R)-3-methylpiperazin-1-yl]methyl]benzonitrile
CID 102669366
N-[(2-chloro-4-cyanophenyl)methyl]-1-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 171622010
3-chloro-4-[[4-(cyclopropylmethylamino)piperidin-1-yl]methyl]benzonitrile
CID 102669337
ethyl 1-[(4-cyano-2-methylphenyl)methyl]piperidine-3-carboxylate
CID 114480965
methyl 1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylate
CID 102878542
methyl 1-[(2,5-difluorophenyl)methyl]pyrrolidine-3-carboxylate
CID 112730829
methyl 1-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidine-3-carboxylate
CID 112631199
methyl 1-[(4-ethylphenyl)methyl]pyrrolidine-3-carboxylate
CID 78992354
methyl (3S)-1-[(2-chloro-5-fluorophenyl)methyl]piperidine-3-carboxylate
CID 102609431

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2-chloro-4-cyanophenyl)methyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[(2-chloro-4-cyanophenyl)methyl]pyrrolidine-3-carboxylate (CID 102669654) is methyl 1-[(2-chloro-4-cyanophenyl)methyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[(2-chloro-4-cyanophenyl)methyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[(2-chloro-4-cyanophenyl)methyl]pyrrolidine-3-carboxylate is COC(=O)C1CCN(Cc2ccc(C#N)cc2Cl)C1.
What is the InChIKey of methyl 1-[(2-chloro-4-cyanophenyl)methyl]pyrrolidine-3-carboxylate?
The InChIKey is XZIXLYGDSDDOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2/c1-19-14(18)12-4-5-17(9-12)8-11-3-2-10(7-16)6-13(11)15/h2-3,6,12H,4-5,8-9H2,1H3.
What are the key properties of methyl 1-[(2-chloro-4-cyanophenyl)methyl]pyrrolidine-3-carboxylate?
methyl 1-[(2-chloro-4-cyanophenyl)methyl]pyrrolidine-3-carboxylate has a molecular weight of 278.74 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2-chloro-4-cyanophenyl)methyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 102669654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).