methyl 2-[[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]acetate

C22H25ClN2O3 — CID 134798376

IUPACmethyl 2-[[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)C1CCCN1Cc1cccc(-c2ccc(C)c(Cl)c2)c1
InChIInChI=1S/C22H25ClN2O3/c1-15-8-9-18(12-19(15)23)17-6-3-5-16(11-17)14-25-10-4-7-20(25)22(27)24-13-21(26)28-2/h3,5-6,8-9,11-12,20H,4,7,10,13-14H2,1-2H3,(H,24,27)
InChIKeyIWZRBMRAIGYWJF-UHFFFAOYSA-N
MW400.91 g/mol
LogP3.57
Rot. Bonds6

About methyl 2-[[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]acetate

methyl 2-[[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]acetate (PubChem CID 134798376) has the molecular formula C22H25ClN2O3 and a molecular weight of 400.91 g/mol. Its IUPAC name is methyl 2-[[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]acetate
PubChem CID134798376
Molecular FormulaC22H25ClN2O3
Molecular Weight400.91 g/mol
Exact Mass400.16
IUPAC Namemethyl 2-[[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)C1CCCN1Cc1cccc(-c2ccc(C)c(Cl)c2)c1
InChIInChI=1S/C22H25ClN2O3/c1-15-8-9-18(12-19(15)23)17-6-3-5-16(11-17)14-25-10-4-7-20(25)22(27)24-13-21(26)28-2/h3,5-6,8-9,11-12,20H,4,7,10,13-14H2,1-2H3,(H,24,27)
InChIKeyIWZRBMRAIGYWJF-UHFFFAOYSA-N
XLogP3.57
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]acetate?
The IUPAC name of methyl 2-[[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]acetate (CID 134798376) is methyl 2-[[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]acetate is COC(=O)CNC(=O)C1CCCN1Cc1cccc(-c2ccc(C)c(Cl)c2)c1.
What is the InChIKey of methyl 2-[[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]acetate?
The InChIKey is IWZRBMRAIGYWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O3/c1-15-8-9-18(12-19(15)23)17-6-3-5-16(11-17)14-25-10-4-7-20(25)22(27)24-13-21(26)28-2/h3,5-6,8-9,11-12,20H,4,7,10,13-14H2,1-2H3,(H,24,27).
What are the key properties of methyl 2-[[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]acetate?
methyl 2-[[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]acetate has a molecular weight of 400.91 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]acetate is sourced from PubChem (CID 134798376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).