3-methyl-1-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid

C19H26N2O5 — CID 122077719

IUPAC3-methyl-1-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc(NC(=O)N2CCC(C)(C(=O)O)C2)c(OCC2CCCO2)c1
InChIInChI=1S/C19H26N2O5/c1-13-5-6-15(16(10-13)26-11-14-4-3-9-25-14)20-18(24)21-8-7-19(2,12-21)17(22)23/h5-6,10,14H,3-4,7-9,11-12H2,1-2H3,(H,20,24)(H,22,23)
InChIKeyFYGKTWMNFCLORQ-UHFFFAOYSA-N
MW362.43 g/mol
LogP2.88
Rot. Bonds5

About 3-methyl-1-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid

3-methyl-1-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122077719) has the molecular formula C19H26N2O5 and a molecular weight of 362.43 g/mol. Its IUPAC name is 3-methyl-1-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122077719
Molecular FormulaC19H26N2O5
Molecular Weight362.43 g/mol
Exact Mass362.18
IUPAC Name3-methyl-1-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc(NC(=O)N2CCC(C)(C(=O)O)C2)c(OCC2CCCO2)c1
InChIInChI=1S/C19H26N2O5/c1-13-5-6-15(16(10-13)26-11-14-4-3-9-25-14)20-18(24)21-8-7-19(2,12-21)17(22)23/h5-6,10,14H,3-4,7-9,11-12H2,1-2H3,(H,20,24)(H,22,23)
InChIKeyFYGKTWMNFCLORQ-UHFFFAOYSA-N
XLogP2.88
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[5-fluoro-2-(oxolan-2-ylmethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122079701
3-methyl-1-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122077733
N-[4-methyl-2-[[(2S)-oxolan-2-yl]methoxy]phenyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 97070094
(3R)-3-methyl-1-[2-[[(2R)-oxolan-2-yl]methoxy]benzoyl]pyrrolidine-3-carboxylic acid
CID 125148522
3-methyl-1-[2-(oxolan-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid
CID 119256061
(3R)-3-methyl-1-[2-[[(2S)-oxolan-2-yl]methoxy]benzoyl]pyrrolidine-3-carboxylic acid
CID 125148523
5-[[4-methyl-2-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamoyl]furan-2-carboxylic acid
CID 129466833
(3R)-3-methyl-1-[4-[[(2S)-oxolan-2-yl]methoxy]benzoyl]pyrrolidine-3-carboxylic acid
CID 125134053
3-methyl-N-[4-methyl-2-[[(2R)-oxolan-2-yl]methoxy]phenyl]butanamide
CID 94621924
N-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 60574936
4-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]carbamoyl]pyridine-2-carboxylic acid
CID 119182039
1-methyl-3-[4-methyl-2-[[(2R)-oxolan-2-yl]methoxy]phenyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 95259007

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid (CID 122077719) is 3-methyl-1-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid is Cc1ccc(NC(=O)N2CCC(C)(C(=O)O)C2)c(OCC2CCCO2)c1.
What is the InChIKey of 3-methyl-1-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is FYGKTWMNFCLORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O5/c1-13-5-6-15(16(10-13)26-11-14-4-3-9-25-14)20-18(24)21-8-7-19(2,12-21)17(22)23/h5-6,10,14H,3-4,7-9,11-12H2,1-2H3,(H,20,24)(H,22,23).
What are the key properties of 3-methyl-1-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
3-methyl-1-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 362.43 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122077719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).