(3S,4S)-4-methyl-1-[2-(4-methylphenoxy)ethyl]pyrrolidine-3-carboxylic acid

C15H21NO3 — CID 98534348

IUPAC(3S,4S)-4-methyl-1-[2-(4-methylphenoxy)ethyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc(OCCN2C[C@@H](C)[C@H](C(=O)O)C2)cc1
InChIInChI=1S/C15H21NO3/c1-11-3-5-13(6-4-11)19-8-7-16-9-12(2)14(10-16)15(17)18/h3-6,12,14H,7-10H2,1-2H3,(H,17,18)/t12-,14-/m1/s1
InChIKeySHUFUQMBCGHIBQ-TZMCWYRMSA-N
MW263.34 g/mol
LogP2.03
Rot. Bonds5

About (3S,4S)-4-methyl-1-[2-(4-methylphenoxy)ethyl]pyrrolidine-3-carboxylic acid

(3S,4S)-4-methyl-1-[2-(4-methylphenoxy)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 98534348) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is (3S,4S)-4-methyl-1-[2-(4-methylphenoxy)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-methyl-1-[2-(4-methylphenoxy)ethyl]pyrrolidine-3-carboxylic acid
PubChem CID98534348
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name(3S,4S)-4-methyl-1-[2-(4-methylphenoxy)ethyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc(OCCN2C[C@@H](C)[C@H](C(=O)O)C2)cc1
InChIInChI=1S/C15H21NO3/c1-11-3-5-13(6-4-11)19-8-7-16-9-12(2)14(10-16)15(17)18/h3-6,12,14H,7-10H2,1-2H3,(H,17,18)/t12-,14-/m1/s1
InChIKeySHUFUQMBCGHIBQ-TZMCWYRMSA-N
XLogP2.03
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(4-cyanophenoxy)ethyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63720877
4-methyl-1-[3-(3-methylphenoxy)propyl]pyrrolidine-3-carboxylic acid
CID 63721052
3-fluoro-1-[2-(4-methylphenoxy)ethyl]azetidine
CID 176701641
(3S,4S)-1-[3-(2,6-dimethylphenoxy)propyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122120781
3-methyl-1-[2-(4-methylphenoxy)ethyl]piperidine-2-carboxylic acid
CID 107072281
(3S,4S)-1-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122120902
2-[1-[2-(4-ethoxyphenoxy)ethyl]azetidin-3-yl]acetic acid
CID 64617332
4-[2-(4-methylphenoxy)ethyl]morpholine;oxalic acid
CID 44827969
(3S,4S)-1-[2-(4-methylsulfonylphenoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120954657
1-[2-(4-methoxyphenoxy)ethyl]-5-methylpiperidine-3-carboxylic acid
CID 122121719
3-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]benzoic acid
CID 79188544
2-[4-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethoxy]phenyl]acetic acid
CID 175940913

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-1-[2-(4-methylphenoxy)ethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-methyl-1-[2-(4-methylphenoxy)ethyl]pyrrolidine-3-carboxylic acid (CID 98534348) is (3S,4S)-4-methyl-1-[2-(4-methylphenoxy)ethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-methyl-1-[2-(4-methylphenoxy)ethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-methyl-1-[2-(4-methylphenoxy)ethyl]pyrrolidine-3-carboxylic acid is Cc1ccc(OCCN2C[C@@H](C)[C@H](C(=O)O)C2)cc1.
What is the InChIKey of (3S,4S)-4-methyl-1-[2-(4-methylphenoxy)ethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is SHUFUQMBCGHIBQ-TZMCWYRMSA-N. The full InChI is InChI=1S/C15H21NO3/c1-11-3-5-13(6-4-11)19-8-7-16-9-12(2)14(10-16)15(17)18/h3-6,12,14H,7-10H2,1-2H3,(H,17,18)/t12-,14-/m1/s1.
What are the key properties of (3S,4S)-4-methyl-1-[2-(4-methylphenoxy)ethyl]pyrrolidine-3-carboxylic acid?
(3S,4S)-4-methyl-1-[2-(4-methylphenoxy)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 263.34 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methyl-1-[2-(4-methylphenoxy)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 98534348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).