2-[[(3R)-3-methyl-1-[2-(3-methylphenoxy)acetyl]pyrrolidin-3-yl]amino]acetic acid

C16H22N2O4 — CID 129338561

IUPAC2-[[(3R)-3-methyl-1-[2-(3-methylphenoxy)acetyl]pyrrolidin-3-yl]amino]acetic acid
SMILESCc1cccc(OCC(=O)N2CC[C@@](C)(NCC(=O)O)C2)c1
InChIInChI=1S/C16H22N2O4/c1-12-4-3-5-13(8-12)22-10-14(19)18-7-6-16(2,11-18)17-9-15(20)21/h3-5,8,17H,6-7,9-11H2,1-2H3,(H,20,21)/t16-/m1/s1
InChIKeyNGGMFXHONZKBGS-MRXNPFEDSA-N
MW306.36 g/mol
LogP1.04
Rot. Bonds6

About 2-[[(3R)-3-methyl-1-[2-(3-methylphenoxy)acetyl]pyrrolidin-3-yl]amino]acetic acid

2-[[(3R)-3-methyl-1-[2-(3-methylphenoxy)acetyl]pyrrolidin-3-yl]amino]acetic acid (PubChem CID 129338561) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 2-[[(3R)-3-methyl-1-[2-(3-methylphenoxy)acetyl]pyrrolidin-3-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(3R)-3-methyl-1-[2-(3-methylphenoxy)acetyl]pyrrolidin-3-yl]amino]acetic acid
PubChem CID129338561
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name2-[[(3R)-3-methyl-1-[2-(3-methylphenoxy)acetyl]pyrrolidin-3-yl]amino]acetic acid
SMILESCc1cccc(OCC(=O)N2CC[C@@](C)(NCC(=O)O)C2)c1
InChIInChI=1S/C16H22N2O4/c1-12-4-3-5-13(8-12)22-10-14(19)18-7-6-16(2,11-18)17-9-15(20)21/h3-5,8,17H,6-7,9-11H2,1-2H3,(H,20,21)/t16-/m1/s1
InChIKeyNGGMFXHONZKBGS-MRXNPFEDSA-N
XLogP1.04
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[(3R)-3-methyl-1-[2-(3-methylphenoxy)acetyl]pyrrolidin-3-yl]amino]acetic acid with MolForge

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Related Compounds

4-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-4-oxobutanoic acid
CID 2050307
(3R)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-[2-(3-methylphenoxy)acetyl]piperidine-3-carboxamide
CID 95087343
(3R)-5-methoxy-1'-[2-(3-methylphenoxy)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 95103895
1-(4-ethylpiperazin-1-yl)-2-(3-methylphenoxy)ethanone
CID 4636229
2-(3-methylphenoxy)-1-piperazin-1-ylethanone;hydrochloride
CID 119402543
ethyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 892980
4-[4-[2-(3-methylphenoxy)acetyl]piperazine-1-carbonyl]benzoic acid
CID 2050329
1-[4-[2-(3-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110796496
N-[1-[2-(3-methylphenoxy)acetyl]piperidin-4-yl]acetamide
CID 49348967
3-methyl-1-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]butan-1-one;oxalic acid
CID 171154691
2-[[(3S)-3-methyl-1-(3-phenoxypropyl)pyrrolidin-3-yl]amino]acetic acid
CID 129324019
1-[4-[2-(3-methylphenoxy)ethyl]piperazin-1-yl]-2-phenoxyethanone
CID 110638206

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-3-methyl-1-[2-(3-methylphenoxy)acetyl]pyrrolidin-3-yl]amino]acetic acid?
The IUPAC name of 2-[[(3R)-3-methyl-1-[2-(3-methylphenoxy)acetyl]pyrrolidin-3-yl]amino]acetic acid (CID 129338561) is 2-[[(3R)-3-methyl-1-[2-(3-methylphenoxy)acetyl]pyrrolidin-3-yl]amino]acetic acid.
What is the SMILES notation for 2-[[(3R)-3-methyl-1-[2-(3-methylphenoxy)acetyl]pyrrolidin-3-yl]amino]acetic acid?
The canonical SMILES for 2-[[(3R)-3-methyl-1-[2-(3-methylphenoxy)acetyl]pyrrolidin-3-yl]amino]acetic acid is Cc1cccc(OCC(=O)N2CC[C@@](C)(NCC(=O)O)C2)c1.
What is the InChIKey of 2-[[(3R)-3-methyl-1-[2-(3-methylphenoxy)acetyl]pyrrolidin-3-yl]amino]acetic acid?
The InChIKey is NGGMFXHONZKBGS-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-12-4-3-5-13(8-12)22-10-14(19)18-7-6-16(2,11-18)17-9-15(20)21/h3-5,8,17H,6-7,9-11H2,1-2H3,(H,20,21)/t16-/m1/s1.
What are the key properties of 2-[[(3R)-3-methyl-1-[2-(3-methylphenoxy)acetyl]pyrrolidin-3-yl]amino]acetic acid?
2-[[(3R)-3-methyl-1-[2-(3-methylphenoxy)acetyl]pyrrolidin-3-yl]amino]acetic acid has a molecular weight of 306.36 g/mol, XLogP of 1.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-3-methyl-1-[2-(3-methylphenoxy)acetyl]pyrrolidin-3-yl]amino]acetic acid is sourced from PubChem (CID 129338561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).