(3S,4S)-1-[3-(2,6-dimethylphenoxy)propyl]-4-methylpyrrolidine-3-carboxylic acid

C17H25NO3 — CID 122120781

IUPAC(3S,4S)-1-[3-(2,6-dimethylphenoxy)propyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCc1cccc(C)c1OCCCN1C[C@@H](C)[C@H](C(=O)O)C1
InChIInChI=1S/C17H25NO3/c1-12-6-4-7-13(2)16(12)21-9-5-8-18-10-14(3)15(11-18)17(19)20/h4,6-7,14-15H,5,8-11H2,1-3H3,(H,19,20)/t14-,15-/m1/s1
InChIKeyBMCCZKVKTRFMBL-HUUCEWRRSA-N
MW291.39 g/mol
LogP2.72
Rot. Bonds6

About (3S,4S)-1-[3-(2,6-dimethylphenoxy)propyl]-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[3-(2,6-dimethylphenoxy)propyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 122120781) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is (3S,4S)-1-[3-(2,6-dimethylphenoxy)propyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[3-(2,6-dimethylphenoxy)propyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID122120781
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name(3S,4S)-1-[3-(2,6-dimethylphenoxy)propyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCc1cccc(C)c1OCCCN1C[C@@H](C)[C@H](C(=O)O)C1
InChIInChI=1S/C17H25NO3/c1-12-6-4-7-13(2)16(12)21-9-5-8-18-10-14(3)15(11-18)17(19)20/h4,6-7,14-15H,5,8-11H2,1-3H3,(H,19,20)/t14-,15-/m1/s1
InChIKeyBMCCZKVKTRFMBL-HUUCEWRRSA-N
XLogP2.72
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3S,4S)-1-[3-(2,6-dimethylphenoxy)propyl]-4-methylpyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-1-[3-(3-methylphenoxy)propyl]pyrrolidine-3-carboxylic acid
CID 63721052
1-[3-(2,6-dimethylphenoxy)propyl]piperidine-4-carboxylic acid;hydrochloride
CID 119907743
(3S,4S)-4-methyl-1-[2-(4-methylphenoxy)ethyl]pyrrolidine-3-carboxylic acid
CID 98534348
(3S,4S)-1-[2-[2-(2,6-dimethylphenoxy)ethylamino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxamide
CID 128987186
[1-[3-(2,6-dimethylphenoxy)propyl]pyrrolidin-3-yl]methanol
CID 111442606
1-[2-(4-cyanophenoxy)ethyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63720877
(3S,4S)-1-[3-(4-chlorophenyl)propyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122120861
4-methyl-1-(4-methylsulfanylbutyl)pyrrolidine-3-carboxylic acid
CID 103090440
1-[6-(2,6-dimethylphenoxy)hexyl]piperidine
CID 2304722
(3aR,6aS)-5-[2-(2,6-dimethylphenoxy)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 120967173
1-[3-(3,4-dimethylphenoxy)propyl]-5-methylpiperidine-3-carboxylic acid
CID 122121422
1-[4-(dimethylamino)-4-oxobutyl]-4-methylpyrrolidine-3-carboxylic acid
CID 55226118

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[3-(2,6-dimethylphenoxy)propyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[3-(2,6-dimethylphenoxy)propyl]-4-methylpyrrolidine-3-carboxylic acid (CID 122120781) is (3S,4S)-1-[3-(2,6-dimethylphenoxy)propyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[3-(2,6-dimethylphenoxy)propyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[3-(2,6-dimethylphenoxy)propyl]-4-methylpyrrolidine-3-carboxylic acid is Cc1cccc(C)c1OCCCN1C[C@@H](C)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-[3-(2,6-dimethylphenoxy)propyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is BMCCZKVKTRFMBL-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H25NO3/c1-12-6-4-7-13(2)16(12)21-9-5-8-18-10-14(3)15(11-18)17(19)20/h4,6-7,14-15H,5,8-11H2,1-3H3,(H,19,20)/t14-,15-/m1/s1.
What are the key properties of (3S,4S)-1-[3-(2,6-dimethylphenoxy)propyl]-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[3-(2,6-dimethylphenoxy)propyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 291.39 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[3-(2,6-dimethylphenoxy)propyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122120781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).