(2S,4R)-2-methyl-4-(4-methylphenoxy)pyrrolidine-1,2-dicarboxylic acid

C14H17NO5 — CID 175926771

IUPAC(2S,4R)-2-methyl-4-(4-methylphenoxy)pyrrolidine-1,2-dicarboxylic acid
SMILESCc1ccc(O[C@H]2CN(C(=O)O)[C@](C)(C(=O)O)C2)cc1
InChIInChI=1S/C14H17NO5/c1-9-3-5-10(6-4-9)20-11-7-14(2,12(16)17)15(8-11)13(18)19/h3-6,11H,7-8H2,1-2H3,(H,16,17)(H,18,19)/t11-,14+/m1/s1
InChIKeyNFWDZAMJTIVRBQ-RISCZKNCSA-N
MW279.29 g/mol
LogP1.97
Rot. Bonds3

About (2S,4R)-2-methyl-4-(4-methylphenoxy)pyrrolidine-1,2-dicarboxylic acid

(2S,4R)-2-methyl-4-(4-methylphenoxy)pyrrolidine-1,2-dicarboxylic acid (PubChem CID 175926771) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is (2S,4R)-2-methyl-4-(4-methylphenoxy)pyrrolidine-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(2S,4R)-2-methyl-4-(4-methylphenoxy)pyrrolidine-1,2-dicarboxylic acid
PubChem CID175926771
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name(2S,4R)-2-methyl-4-(4-methylphenoxy)pyrrolidine-1,2-dicarboxylic acid
SMILESCc1ccc(O[C@H]2CN(C(=O)O)[C@](C)(C(=O)O)C2)cc1
InChIInChI=1S/C14H17NO5/c1-9-3-5-10(6-4-9)20-11-7-14(2,12(16)17)15(8-11)13(18)19/h3-6,11H,7-8H2,1-2H3,(H,16,17)(H,18,19)/t11-,14+/m1/s1
InChIKeyNFWDZAMJTIVRBQ-RISCZKNCSA-N
XLogP1.97
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-bromophenyl)sulfonyloxy-2-methylpyrrolidine-1,2-dicarboxylic acid
CID 87196747
(2S,4S)-1-benzoyl-4-(2-methoxycarbonyl-4-methylphenoxy)-2-methylpyrrolidine-2-carboxylic acid
CID 67263012
3-(4-methylphenoxy)piperidine-1-carboxylic acid
CID 175309673
1,2,2,6,6-pentamethyl-4-[4-(4-methylphenyl)phenoxy]piperidine
CID 130231092
1-[3-(4-methylphenoxy)azetidin-1-yl]prop-2-en-1-one
CID 170199428
(4S)-1-[2-[(3-benzamido-2-oxo-4-phenylbutyl)-methylamino]acetyl]-4-(4-fluorophenoxy)-2-methylpyrrolidine-2-carboxylic acid
CID 22827573
3-(4-bromophenoxy)-1-methylcyclobutane-1-carboxylic acid
CID 177227757
5-[4-(4-methylphenoxy)piperidin-1-yl]pyrazine-2-carboxylic acid
CID 122053856
(2S,4R)-4-[(3-bromo-2-pyridinyl)oxy]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 68587928
[4-(4-methylphenoxy)piperidin-1-yl]-phenylmethanone
CID 110397046
1-[1-methyl-5-[[3-(4-methylphenoxy)azetidin-1-yl]methyl]pyrrol-3-yl]ethanone
CID 77087855
(2S,4R)-4-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 146443180

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-methyl-4-(4-methylphenoxy)pyrrolidine-1,2-dicarboxylic acid?
The IUPAC name of (2S,4R)-2-methyl-4-(4-methylphenoxy)pyrrolidine-1,2-dicarboxylic acid (CID 175926771) is (2S,4R)-2-methyl-4-(4-methylphenoxy)pyrrolidine-1,2-dicarboxylic acid.
What is the SMILES notation for (2S,4R)-2-methyl-4-(4-methylphenoxy)pyrrolidine-1,2-dicarboxylic acid?
The canonical SMILES for (2S,4R)-2-methyl-4-(4-methylphenoxy)pyrrolidine-1,2-dicarboxylic acid is Cc1ccc(O[C@H]2CN(C(=O)O)[C@](C)(C(=O)O)C2)cc1.
What is the InChIKey of (2S,4R)-2-methyl-4-(4-methylphenoxy)pyrrolidine-1,2-dicarboxylic acid?
The InChIKey is NFWDZAMJTIVRBQ-RISCZKNCSA-N. The full InChI is InChI=1S/C14H17NO5/c1-9-3-5-10(6-4-9)20-11-7-14(2,12(16)17)15(8-11)13(18)19/h3-6,11H,7-8H2,1-2H3,(H,16,17)(H,18,19)/t11-,14+/m1/s1.
What are the key properties of (2S,4R)-2-methyl-4-(4-methylphenoxy)pyrrolidine-1,2-dicarboxylic acid?
(2S,4R)-2-methyl-4-(4-methylphenoxy)pyrrolidine-1,2-dicarboxylic acid has a molecular weight of 279.29 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-methyl-4-(4-methylphenoxy)pyrrolidine-1,2-dicarboxylic acid is sourced from PubChem (CID 175926771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).