1-[(4-hydroxy-3,3-dimethyl-2-phenylbutyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

C19H28N2O4 — CID 122007416

IUPAC1-[(4-hydroxy-3,3-dimethyl-2-phenylbutyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)NCC(c2ccccc2)C(C)(C)CO)C1
InChIInChI=1S/C19H28N2O4/c1-18(2,13-22)15(14-7-5-4-6-8-14)11-20-17(25)21-10-9-19(3,12-21)16(23)24/h4-8,15,22H,9-13H2,1-3H3,(H,20,25)(H,23,24)
InChIKeyFTZPLYWNYVLFKP-UHFFFAOYSA-N
MW348.44 g/mol
LogP2.29
Rot. Bonds6

About 1-[(4-hydroxy-3,3-dimethyl-2-phenylbutyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

1-[(4-hydroxy-3,3-dimethyl-2-phenylbutyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122007416) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is 1-[(4-hydroxy-3,3-dimethyl-2-phenylbutyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-hydroxy-3,3-dimethyl-2-phenylbutyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122007416
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name1-[(4-hydroxy-3,3-dimethyl-2-phenylbutyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)NCC(c2ccccc2)C(C)(C)CO)C1
InChIInChI=1S/C19H28N2O4/c1-18(2,13-22)15(14-7-5-4-6-8-14)11-20-17(25)21-10-9-19(3,12-21)16(23)24/h4-8,15,22H,9-13H2,1-3H3,(H,20,25)(H,23,24)
InChIKeyFTZPLYWNYVLFKP-UHFFFAOYSA-N
XLogP2.29
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1-[(3,3,3-trifluoro-2-phenylpropyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122010790
1-[(4-carboxyphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122019901
1-(2,2-diphenylacetyl)-3-methylpyrrolidine-3-carboxylic acid
CID 119256443
(3R)-1-(2,2-diphenylacetyl)-3-methylpyrrolidine-3-carboxylic acid
CID 124695120
3-methyl-1-[[(1R,2S)-1-methyl-2-phenylcyclopropyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122015395
1-[(4-ethylphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 106900484
3-methyl-1-[[2-(2,2,2-trifluoroethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122085669
3-methyl-1-[[4-(propylamino)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122011901
N-(4-hydroxy-3,3-dimethyl-2-phenylbutyl)-2,5-dimethylmorpholine-4-carboxamide
CID 110012777
3-methyl-1-(2-phenoxy-2-phenylacetyl)pyrrolidine-3-carboxylic acid
CID 119256533
3-methyl-1-[(2-methylsulfanylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 107642319
3-methyl-1-[(2,2,2-trifluoro-1-naphthalen-1-ylethyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122090353

Frequently Asked Questions

What is the IUPAC name of 1-[(4-hydroxy-3,3-dimethyl-2-phenylbutyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(4-hydroxy-3,3-dimethyl-2-phenylbutyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 122007416) is 1-[(4-hydroxy-3,3-dimethyl-2-phenylbutyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-hydroxy-3,3-dimethyl-2-phenylbutyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-hydroxy-3,3-dimethyl-2-phenylbutyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)NCC(c2ccccc2)C(C)(C)CO)C1.
What is the InChIKey of 1-[(4-hydroxy-3,3-dimethyl-2-phenylbutyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is FTZPLYWNYVLFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-18(2,13-22)15(14-7-5-4-6-8-14)11-20-17(25)21-10-9-19(3,12-21)16(23)24/h4-8,15,22H,9-13H2,1-3H3,(H,20,25)(H,23,24).
What are the key properties of 1-[(4-hydroxy-3,3-dimethyl-2-phenylbutyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[(4-hydroxy-3,3-dimethyl-2-phenylbutyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 348.44 g/mol, XLogP of 2.29, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-hydroxy-3,3-dimethyl-2-phenylbutyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122007416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).