1-[[4-(2-amino-2-oxoethoxy)phenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid

C15H20N2O4 — CID 65064263

IUPAC1-[[4-(2-amino-2-oxoethoxy)phenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(Cc2ccc(OCC(N)=O)cc2)C1
InChIInChI=1S/C15H20N2O4/c1-15(14(19)20)6-7-17(10-15)8-11-2-4-12(5-3-11)21-9-13(16)18/h2-5H,6-10H2,1H3,(H2,16,18)(H,19,20)
InChIKeyCTDKFBYPYSQFRW-UHFFFAOYSA-N
MW292.34 g/mol
LogP0.85
Rot. Bonds6

About 1-[[4-(2-amino-2-oxoethoxy)phenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid

1-[[4-(2-amino-2-oxoethoxy)phenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 65064263) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is 1-[[4-(2-amino-2-oxoethoxy)phenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(2-amino-2-oxoethoxy)phenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID65064263
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Name1-[[4-(2-amino-2-oxoethoxy)phenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(Cc2ccc(OCC(N)=O)cc2)C1
InChIInChI=1S/C15H20N2O4/c1-15(14(19)20)6-7-17(10-15)8-11-2-4-12(5-3-11)21-9-13(16)18/h2-5H,6-10H2,1H3,(H2,16,18)(H,19,20)
InChIKeyCTDKFBYPYSQFRW-UHFFFAOYSA-N
XLogP0.85
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[4-(3,5-dimethylphenyl)phenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122046108
2-[4-[(2-carbamoyl-2-methylmorpholin-4-yl)methyl]phenoxy]acetic acid
CID 132948171
ethyl 2-[4-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]phenoxy]acetate
CID 120780403
2-[4-[[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]phenoxy]acetamide
CID 164689659
2-[4-[[4-(methylaminomethyl)piperidin-1-yl]methyl]phenoxy]acetamide
CID 63251014
3-methyl-1-[(2-methylpyrimidin-4-yl)methyl]pyrrolidine-3-carboxylic acid
CID 115529613
1-[[3-[(2-chlorophenyl)methoxy]phenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122046255
1-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122046318
1-[2-(4-fluorophenoxy)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63146320
methyl (3S)-1-[(4-acetamidophenyl)methyl]-3-methylpyrrolidine-3-carboxylate
CID 97160325
1-[(3,4-dichlorophenyl)methyl]-3-methylpiperidine-3-carboxylic acid
CID 63137019
2-[4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]phenoxy]acetamide
CID 62069126

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-amino-2-oxoethoxy)phenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[4-(2-amino-2-oxoethoxy)phenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid (CID 65064263) is 1-[[4-(2-amino-2-oxoethoxy)phenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-(2-amino-2-oxoethoxy)phenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-(2-amino-2-oxoethoxy)phenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(Cc2ccc(OCC(N)=O)cc2)C1.
What is the InChIKey of 1-[[4-(2-amino-2-oxoethoxy)phenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is CTDKFBYPYSQFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-15(14(19)20)6-7-17(10-15)8-11-2-4-12(5-3-11)21-9-13(16)18/h2-5H,6-10H2,1H3,(H2,16,18)(H,19,20).
What are the key properties of 1-[[4-(2-amino-2-oxoethoxy)phenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[[4-(2-amino-2-oxoethoxy)phenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 292.34 g/mol, XLogP of 0.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-amino-2-oxoethoxy)phenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 65064263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).