methyl 4-chloro-4-cyano-2-methyl-5-phenylpyrrolidine-2-carboxylate

C14H15ClN2O2 — CID 13480326

IUPACmethyl 4-chloro-4-cyano-2-methyl-5-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1(C)CC(Cl)(C#N)C(c2ccccc2)N1
InChIInChI=1S/C14H15ClN2O2/c1-13(12(18)19-2)8-14(15,9-16)11(17-13)10-6-4-3-5-7-10/h3-7,11,17H,8H2,1-2H3
InChIKeyAWXJBQCZIHQSTO-UHFFFAOYSA-N
MW278.74 g/mol
LogP2.15
Rot. Bonds2

About methyl 4-chloro-4-cyano-2-methyl-5-phenylpyrrolidine-2-carboxylate

methyl 4-chloro-4-cyano-2-methyl-5-phenylpyrrolidine-2-carboxylate (PubChem CID 13480326) has the molecular formula C14H15ClN2O2 and a molecular weight of 278.74 g/mol. Its IUPAC name is methyl 4-chloro-4-cyano-2-methyl-5-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-4-cyano-2-methyl-5-phenylpyrrolidine-2-carboxylate
PubChem CID13480326
Molecular FormulaC14H15ClN2O2
Molecular Weight278.74 g/mol
Exact Mass278.08
IUPAC Namemethyl 4-chloro-4-cyano-2-methyl-5-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1(C)CC(Cl)(C#N)C(c2ccccc2)N1
InChIInChI=1S/C14H15ClN2O2/c1-13(12(18)19-2)8-14(15,9-16)11(17-13)10-6-4-3-5-7-10/h3-7,11,17H,8H2,1-2H3
InChIKeyAWXJBQCZIHQSTO-UHFFFAOYSA-N
XLogP2.15
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,4S,5R)-4-(hydroxymethyl)-2-methyl-5-phenylpyrrolidine-2-carboxylate
CID 97109270
methyl (2S,4S)-2-methyl-4-phenylpyrrolidine-2-carboxylate
CID 86592479
methyl (2R,4R,5S)-2-methyl-5-phenyl-4-propanoylpyrrolidine-2-carboxylate
CID 137333536
methyl (1S)-2,2-dichloro-1-phenylcyclopropane-1-carboxylate
CID 7127361
methyl (1S,6R)-1-cyano-6-phenylcyclohex-3-ene-1-carboxylate
CID 11207214
methyl (2R)-1-bromo-2-phenylcyclopropane-1-carboxylate
CID 102133366
trimethyl (2S,5S)-5-methyl-2-phenyl-1,2-dihydropyrrole-3,4,5-tricarboxylate
CID 16726888
methyl (2S,4S)-2-methyl-4-phenylspiro[1,3-thiazolidine-5,9'-fluorene]-2-carboxylate
CID 101102772
methyl (1S)-1,2,2-triphenylcyclopropane-1-carboxylate
CID 100975897
methyl 2,2-dicyano-3-phenylcyclobutane-1-carboxylate
CID 85085864
methyl (1S,2R,6S)-2-(4-bromophenyl)-1-cyano-4-oxo-6-phenylcyclohexane-1-carboxylate
CID 24795943
methyl (2S,3R,4S,5S)-5-(4-methoxyphenyl)-2,4-dimethyl-4-nitro-3-phenylpyrrolidine-2-carboxylate
CID 169096898

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-4-cyano-2-methyl-5-phenylpyrrolidine-2-carboxylate?
The IUPAC name of methyl 4-chloro-4-cyano-2-methyl-5-phenylpyrrolidine-2-carboxylate (CID 13480326) is methyl 4-chloro-4-cyano-2-methyl-5-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 4-chloro-4-cyano-2-methyl-5-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl 4-chloro-4-cyano-2-methyl-5-phenylpyrrolidine-2-carboxylate is COC(=O)C1(C)CC(Cl)(C#N)C(c2ccccc2)N1.
What is the InChIKey of methyl 4-chloro-4-cyano-2-methyl-5-phenylpyrrolidine-2-carboxylate?
The InChIKey is AWXJBQCZIHQSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2/c1-13(12(18)19-2)8-14(15,9-16)11(17-13)10-6-4-3-5-7-10/h3-7,11,17H,8H2,1-2H3.
What are the key properties of methyl 4-chloro-4-cyano-2-methyl-5-phenylpyrrolidine-2-carboxylate?
methyl 4-chloro-4-cyano-2-methyl-5-phenylpyrrolidine-2-carboxylate has a molecular weight of 278.74 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-4-cyano-2-methyl-5-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 13480326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).