2-[2-[[(3,4-dimethylpyrrolidine-1-carbonyl)amino]methyl]phenyl]acetic acid

C16H22N2O3 — CID 81311304

IUPAC2-[2-[[(3,4-dimethylpyrrolidine-1-carbonyl)amino]methyl]phenyl]acetic acid
SMILESCC1CN(C(=O)NCc2ccccc2CC(=O)O)CC1C
InChIInChI=1S/C16H22N2O3/c1-11-9-18(10-12(11)2)16(21)17-8-14-6-4-3-5-13(14)7-15(19)20/h3-6,11-12H,7-10H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyDZSQOIZCFSPWMK-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.11
Rot. Bonds4

About 2-[2-[[(3,4-dimethylpyrrolidine-1-carbonyl)amino]methyl]phenyl]acetic acid

2-[2-[[(3,4-dimethylpyrrolidine-1-carbonyl)amino]methyl]phenyl]acetic acid (PubChem CID 81311304) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-[2-[[(3,4-dimethylpyrrolidine-1-carbonyl)amino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[(3,4-dimethylpyrrolidine-1-carbonyl)amino]methyl]phenyl]acetic acid
PubChem CID81311304
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name2-[2-[[(3,4-dimethylpyrrolidine-1-carbonyl)amino]methyl]phenyl]acetic acid
SMILESCC1CN(C(=O)NCc2ccccc2CC(=O)O)CC1C
InChIInChI=1S/C16H22N2O3/c1-11-9-18(10-12(11)2)16(21)17-8-14-6-4-3-5-13(14)7-15(19)20/h3-6,11-12H,7-10H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyDZSQOIZCFSPWMK-UHFFFAOYSA-N
XLogP2.11
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-fluorophenyl)methylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63719531
N-[[2-(methoxymethyl)phenyl]methyl]-2,6-dimethylmorpholine-4-carboxamide
CID 42958139
2-[1-[(2-ethylphenyl)methylcarbamoyl]azetidin-3-yl]propanoic acid
CID 116683401
2,6-dimethyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]morpholine-4-carboxamide
CID 51291268
2-[2-[(1,4-thiazepane-4-carbonylamino)methyl]phenyl]acetic acid
CID 81313280
N-[(2-chlorophenyl)methyl]-3,5-dimethylpiperidine-1-carboxamide
CID 108897666
N-benzyl-4-hydroxy-3-methylpiperidine-1-carboxamide
CID 104954561
(2S,6S)-2,6-dimethyl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]morpholine-4-carboxamide
CID 35669651
(3R)-N-[[2-(methoxymethyl)phenyl]methyl]-3-methylpiperidine-1-carboxamide
CID 95641004
1-[(2-methoxyphenyl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122121860
2-[2-[[[(E)-but-2-enoyl]amino]methyl]phenyl]acetic acid
CID 81318038
2-[2-[(1-cyclopropylethylcarbamoylamino)methyl]phenyl]acetic acid
CID 81318367

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(3,4-dimethylpyrrolidine-1-carbonyl)amino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[[(3,4-dimethylpyrrolidine-1-carbonyl)amino]methyl]phenyl]acetic acid (CID 81311304) is 2-[2-[[(3,4-dimethylpyrrolidine-1-carbonyl)amino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[(3,4-dimethylpyrrolidine-1-carbonyl)amino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[(3,4-dimethylpyrrolidine-1-carbonyl)amino]methyl]phenyl]acetic acid is CC1CN(C(=O)NCc2ccccc2CC(=O)O)CC1C.
What is the InChIKey of 2-[2-[[(3,4-dimethylpyrrolidine-1-carbonyl)amino]methyl]phenyl]acetic acid?
The InChIKey is DZSQOIZCFSPWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-11-9-18(10-12(11)2)16(21)17-8-14-6-4-3-5-13(14)7-15(19)20/h3-6,11-12H,7-10H2,1-2H3,(H,17,21)(H,19,20).
What are the key properties of 2-[2-[[(3,4-dimethylpyrrolidine-1-carbonyl)amino]methyl]phenyl]acetic acid?
2-[2-[[(3,4-dimethylpyrrolidine-1-carbonyl)amino]methyl]phenyl]acetic acid has a molecular weight of 290.36 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(3,4-dimethylpyrrolidine-1-carbonyl)amino]methyl]phenyl]acetic acid is sourced from PubChem (CID 81311304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).