methyl 2-[[1-[[4-(3,5-dimethylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]acetate

C23H28N2O3 — CID 134797332

IUPACmethyl 2-[[1-[[4-(3,5-dimethylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)C1CCCN1Cc1ccc(-c2cc(C)cc(C)c2)cc1
InChIInChI=1S/C23H28N2O3/c1-16-11-17(2)13-20(12-16)19-8-6-18(7-9-19)15-25-10-4-5-21(25)23(27)24-14-22(26)28-3/h6-9,11-13,21H,4-5,10,14-15H2,1-3H3,(H,24,27)
InChIKeyHPTBYWHMDPKOGH-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.22
Rot. Bonds6

About methyl 2-[[1-[[4-(3,5-dimethylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]acetate

methyl 2-[[1-[[4-(3,5-dimethylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]acetate (PubChem CID 134797332) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is methyl 2-[[1-[[4-(3,5-dimethylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[1-[[4-(3,5-dimethylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]acetate
PubChem CID134797332
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Namemethyl 2-[[1-[[4-(3,5-dimethylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)C1CCCN1Cc1ccc(-c2cc(C)cc(C)c2)cc1
InChIInChI=1S/C23H28N2O3/c1-16-11-17(2)13-20(12-16)19-8-6-18(7-9-19)15-25-10-4-5-21(25)23(27)24-14-22(26)28-3/h6-9,11-13,21H,4-5,10,14-15H2,1-3H3,(H,24,27)
InChIKeyHPTBYWHMDPKOGH-UHFFFAOYSA-N
XLogP3.22
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[[4-(3,5-dimethylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]acetate?
The IUPAC name of methyl 2-[[1-[[4-(3,5-dimethylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]acetate (CID 134797332) is methyl 2-[[1-[[4-(3,5-dimethylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[1-[[4-(3,5-dimethylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[1-[[4-(3,5-dimethylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]acetate is COC(=O)CNC(=O)C1CCCN1Cc1ccc(-c2cc(C)cc(C)c2)cc1.
What is the InChIKey of methyl 2-[[1-[[4-(3,5-dimethylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]acetate?
The InChIKey is HPTBYWHMDPKOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-16-11-17(2)13-20(12-16)19-8-6-18(7-9-19)15-25-10-4-5-21(25)23(27)24-14-22(26)28-3/h6-9,11-13,21H,4-5,10,14-15H2,1-3H3,(H,24,27).
What are the key properties of methyl 2-[[1-[[4-(3,5-dimethylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]acetate?
methyl 2-[[1-[[4-(3,5-dimethylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]acetate has a molecular weight of 380.49 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[[4-(3,5-dimethylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]acetate is sourced from PubChem (CID 134797332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).