3-methyl-1-[(3-propan-2-yl-4-propoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid

C19H28N2O4 — CID 139022286

IUPAC3-methyl-1-[(3-propan-2-yl-4-propoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCCCOc1ccc(NC(=O)N2CCC(C)(C(=O)O)C2)cc1C(C)C
InChIInChI=1S/C19H28N2O4/c1-5-10-25-16-7-6-14(11-15(16)13(2)3)20-18(24)21-9-8-19(4,12-21)17(22)23/h6-7,11,13H,5,8-10,12H2,1-4H3,(H,20,24)(H,22,23)
InChIKeyOSBPYNAUEVAGJF-UHFFFAOYSA-N
MW348.44 g/mol
LogP3.93
Rot. Bonds6

About 3-methyl-1-[(3-propan-2-yl-4-propoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid

3-methyl-1-[(3-propan-2-yl-4-propoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 139022286) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is 3-methyl-1-[(3-propan-2-yl-4-propoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[(3-propan-2-yl-4-propoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID139022286
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name3-methyl-1-[(3-propan-2-yl-4-propoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCCCOc1ccc(NC(=O)N2CCC(C)(C(=O)O)C2)cc1C(C)C
InChIInChI=1S/C19H28N2O4/c1-5-10-25-16-7-6-14(11-15(16)13(2)3)20-18(24)21-9-8-19(4,12-21)17(22)23/h6-7,11,13H,5,8-10,12H2,1-4H3,(H,20,24)(H,22,23)
InChIKeyOSBPYNAUEVAGJF-UHFFFAOYSA-N
XLogP3.93
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-ethoxy-4-methoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122076607
3-methyl-1-[[2-propoxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122074053
N-(4-ethoxy-3-propan-2-ylphenyl)pyrrolidine-1-carboxamide
CID 118011626
1-[[3-(2,2-difluoroethoxy)-4-methylphenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122078854
1-[(3-fluoro-4-methoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63149656
1-[[3,5-dichloro-4-(2-methoxyethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122088694
3-methyl-1-[[3-methyl-4-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122079804
1-[[3,4-bis(methoxycarbonyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122085936
1-[[5-fluoro-2-(2-methoxyethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122079006
3-methyl-1-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122089272
3-methyl-1-[(1-methylindol-6-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122091024
1-[(2-methoxy-4-pyridinyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122093310

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(3-propan-2-yl-4-propoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[(3-propan-2-yl-4-propoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid (CID 139022286) is 3-methyl-1-[(3-propan-2-yl-4-propoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[(3-propan-2-yl-4-propoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[(3-propan-2-yl-4-propoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid is CCCOc1ccc(NC(=O)N2CCC(C)(C(=O)O)C2)cc1C(C)C.
What is the InChIKey of 3-methyl-1-[(3-propan-2-yl-4-propoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is OSBPYNAUEVAGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-5-10-25-16-7-6-14(11-15(16)13(2)3)20-18(24)21-9-8-19(4,12-21)17(22)23/h6-7,11,13H,5,8-10,12H2,1-4H3,(H,20,24)(H,22,23).
What are the key properties of 3-methyl-1-[(3-propan-2-yl-4-propoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid?
3-methyl-1-[(3-propan-2-yl-4-propoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 348.44 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(3-propan-2-yl-4-propoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 139022286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).