2-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-(oxan-4-yl)amino]acetic acid

C20H26N2O5 — CID 119211110

IUPAC2-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-(oxan-4-yl)amino]acetic acid
SMILESCc1ccc(CN2CC(C(=O)N(CC(=O)O)C3CCOCC3)CC2=O)cc1
InChIInChI=1S/C20H26N2O5/c1-14-2-4-15(5-3-14)11-21-12-16(10-18(21)23)20(26)22(13-19(24)25)17-6-8-27-9-7-17/h2-5,16-17H,6-13H2,1H3,(H,24,25)
InChIKeyCTILQMDQSXGVMV-UHFFFAOYSA-N
MW374.44 g/mol
LogP1.44
Rot. Bonds6

About 2-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-(oxan-4-yl)amino]acetic acid

2-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-(oxan-4-yl)amino]acetic acid (PubChem CID 119211110) has the molecular formula C20H26N2O5 and a molecular weight of 374.44 g/mol. Its IUPAC name is 2-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-(oxan-4-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-(oxan-4-yl)amino]acetic acid
PubChem CID119211110
Molecular FormulaC20H26N2O5
Molecular Weight374.44 g/mol
Exact Mass374.18
IUPAC Name2-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-(oxan-4-yl)amino]acetic acid
SMILESCc1ccc(CN2CC(C(=O)N(CC(=O)O)C3CCOCC3)CC2=O)cc1
InChIInChI=1S/C20H26N2O5/c1-14-2-4-15(5-3-14)11-21-12-16(10-18(21)23)20(26)22(13-19(24)25)17-6-8-27-9-7-17/h2-5,16-17H,6-13H2,1H3,(H,24,25)
InChIKeyCTILQMDQSXGVMV-UHFFFAOYSA-N
XLogP1.44
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-(oxan-4-yl)amino]acetic acid with MolForge

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Related Compounds

(3S)-1-[(4-ethylphenyl)methyl]-N-methyl-N-(oxan-4-ylmethyl)-5-oxopyrrolidine-3-carboxamide
CID 99982975
(3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 95248653
1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 4963914
(3S)-N-(2-amino-2-oxoethyl)-1-benzyl-N-cyclopentyl-5-oxopyrrolidine-3-carboxamide
CID 94134558
1-[(4-methylphenyl)methyl]-5-oxo-N,N-bis(prop-2-enyl)pyrrolidine-3-carboxamide
CID 78784451
N-methyl-1-[(4-methylphenyl)methyl]-5-oxo-N-pyrrolidin-3-ylpyrrolidine-3-carboxamide
CID 119551929
2-[[(3S)-1-(3,5-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]-(oxan-4-yl)amino]acetic acid
CID 125150470
1-[(4-methylphenyl)methyl]-5-oxo-N-phenyl-N-propan-2-ylpyrrolidine-3-carboxamide
CID 55921246
N-(1,1-dioxothiolan-3-yl)-N-methyl-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113183373
4-[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]morpholine-3-carboxylic acid
CID 119215864
N-methoxymethanamine;methyl 1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 123682959
1-[(4-methylphenyl)methyl]-6-oxopiperidine-3-carboxylic acid
CID 55049168

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-(oxan-4-yl)amino]acetic acid?
The IUPAC name of 2-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-(oxan-4-yl)amino]acetic acid (CID 119211110) is 2-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-(oxan-4-yl)amino]acetic acid.
What is the SMILES notation for 2-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-(oxan-4-yl)amino]acetic acid?
The canonical SMILES for 2-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-(oxan-4-yl)amino]acetic acid is Cc1ccc(CN2CC(C(=O)N(CC(=O)O)C3CCOCC3)CC2=O)cc1.
What is the InChIKey of 2-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-(oxan-4-yl)amino]acetic acid?
The InChIKey is CTILQMDQSXGVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O5/c1-14-2-4-15(5-3-14)11-21-12-16(10-18(21)23)20(26)22(13-19(24)25)17-6-8-27-9-7-17/h2-5,16-17H,6-13H2,1H3,(H,24,25).
What are the key properties of 2-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-(oxan-4-yl)amino]acetic acid?
2-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-(oxan-4-yl)amino]acetic acid has a molecular weight of 374.44 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-(oxan-4-yl)amino]acetic acid is sourced from PubChem (CID 119211110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).