(3S)-1-[3-(2,3-dimethylphenoxy)propanoyl]pyrrolidine-3-carboxylic acid

C16H21NO4 — CID 129368712

IUPAC(3S)-1-[3-(2,3-dimethylphenoxy)propanoyl]pyrrolidine-3-carboxylic acid
SMILESCc1cccc(OCCC(=O)N2CC[C@H](C(=O)O)C2)c1C
InChIInChI=1S/C16H21NO4/c1-11-4-3-5-14(12(11)2)21-9-7-15(18)17-8-6-13(10-17)16(19)20/h3-5,13H,6-10H2,1-2H3,(H,19,20)/t13-/m0/s1
InChIKeyGYOVYASUYIAGSW-ZDUSSCGKSA-N
MW291.35 g/mol
LogP2.01
Rot. Bonds5

About (3S)-1-[3-(2,3-dimethylphenoxy)propanoyl]pyrrolidine-3-carboxylic acid

(3S)-1-[3-(2,3-dimethylphenoxy)propanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 129368712) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is (3S)-1-[3-(2,3-dimethylphenoxy)propanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[3-(2,3-dimethylphenoxy)propanoyl]pyrrolidine-3-carboxylic acid
PubChem CID129368712
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name(3S)-1-[3-(2,3-dimethylphenoxy)propanoyl]pyrrolidine-3-carboxylic acid
SMILESCc1cccc(OCCC(=O)N2CC[C@H](C(=O)O)C2)c1C
InChIInChI=1S/C16H21NO4/c1-11-4-3-5-14(12(11)2)21-9-7-15(18)17-8-6-13(10-17)16(19)20/h3-5,13H,6-10H2,1-2H3,(H,19,20)/t13-/m0/s1
InChIKeyGYOVYASUYIAGSW-ZDUSSCGKSA-N
XLogP2.01
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,3-dimethylphenoxy)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 55595949
1-[2-(2,3-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 43092118
1-[3-(2-fluorophenoxy)propanoyl]pyrrolidine-3-carboxylic acid
CID 63031287
3-(2,3-dimethylphenoxy)-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 124613323
1-[3-(2-methoxyphenoxy)propanoyl]piperidine-3-carboxylic acid
CID 45429307
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(2,3-dimethylphenoxy)propan-1-one
CID 120749088
(2R)-4-[3-(2,3-dimethylphenoxy)propanoyl]morpholine-2-carboxamide
CID 94371112
4-[3-(2,3-dimethylphenoxy)propanoyl]morpholine-2-carboxamide
CID 49418283
4-[3-(2,3-dimethylphenoxy)propanoyl]-N,N-dimethylpiperazine-1-carboxamide
CID 86983544
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2,3-dimethylphenoxy)propan-1-one
CID 120744734
2-(2,3-dimethylphenoxy)-1-(3-hydroxypyrrolidin-1-yl)ethanone
CID 55132312
1-[3-(2,5-dimethylphenoxy)propanoyl]piperidine-4-carboxylic acid
CID 45426975

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-(2,3-dimethylphenoxy)propanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[3-(2,3-dimethylphenoxy)propanoyl]pyrrolidine-3-carboxylic acid (CID 129368712) is (3S)-1-[3-(2,3-dimethylphenoxy)propanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[3-(2,3-dimethylphenoxy)propanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[3-(2,3-dimethylphenoxy)propanoyl]pyrrolidine-3-carboxylic acid is Cc1cccc(OCCC(=O)N2CC[C@H](C(=O)O)C2)c1C.
What is the InChIKey of (3S)-1-[3-(2,3-dimethylphenoxy)propanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is GYOVYASUYIAGSW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21NO4/c1-11-4-3-5-14(12(11)2)21-9-7-15(18)17-8-6-13(10-17)16(19)20/h3-5,13H,6-10H2,1-2H3,(H,19,20)/t13-/m0/s1.
What are the key properties of (3S)-1-[3-(2,3-dimethylphenoxy)propanoyl]pyrrolidine-3-carboxylic acid?
(3S)-1-[3-(2,3-dimethylphenoxy)propanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3-(2,3-dimethylphenoxy)propanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 129368712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).