3-methyl-1-[[1-(3-phenylpropanoyl)pyrrolidin-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid

C20H27N3O4 — CID 122006185

IUPAC3-methyl-1-[[1-(3-phenylpropanoyl)pyrrolidin-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)NC2CCN(C(=O)CCc3ccccc3)C2)C1
InChIInChI=1S/C20H27N3O4/c1-20(18(25)26)10-12-23(14-20)19(27)21-16-9-11-22(13-16)17(24)8-7-15-5-3-2-4-6-15/h2-6,16H,7-14H2,1H3,(H,21,27)(H,25,26)
InChIKeyIOLUIQDLTUNYNC-UHFFFAOYSA-N
MW373.45 g/mol
LogP1.73
Rot. Bonds5

About 3-methyl-1-[[1-(3-phenylpropanoyl)pyrrolidin-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid

3-methyl-1-[[1-(3-phenylpropanoyl)pyrrolidin-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122006185) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is 3-methyl-1-[[1-(3-phenylpropanoyl)pyrrolidin-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[[1-(3-phenylpropanoyl)pyrrolidin-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122006185
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name3-methyl-1-[[1-(3-phenylpropanoyl)pyrrolidin-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)NC2CCN(C(=O)CCc3ccccc3)C2)C1
InChIInChI=1S/C20H27N3O4/c1-20(18(25)26)10-12-23(14-20)19(27)21-16-9-11-22(13-16)17(24)8-7-15-5-3-2-4-6-15/h2-6,16H,7-14H2,1H3,(H,21,27)(H,25,26)
InChIKeyIOLUIQDLTUNYNC-UHFFFAOYSA-N
XLogP1.73
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(methylamino)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 81425109
1-(dimethylamino)-N-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]cyclobutane-1-carboxamide
CID 84596884
2-methyl-N-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]thiolane-2-carboxamide
CID 86782613
2-amino-N-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]acetamide;hydrochloride
CID 119339216
1-[3-(4-ethylphenyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63146439
(2S,4S)-2-methyl-N-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]piperidine-4-carboxamide
CID 120637262
7-amino-N-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]heptanamide
CID 119810962
2-methyl-N-[(3S)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]-1H-pyrrole-3-carboxamide
CID 97066119
1-[3-(4-aminophenyl)propanoyl]-3-methylpiperidine-3-carboxylic acid
CID 115341439
1-(cyclooctylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63146003
N-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]-2-(1,3-thiazol-5-yl)acetamide
CID 136534273
N-[1-(3-phenylpropanoyl)piperidin-4-yl]prop-2-enamide
CID 166406035

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[[1-(3-phenylpropanoyl)pyrrolidin-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[[1-(3-phenylpropanoyl)pyrrolidin-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid (CID 122006185) is 3-methyl-1-[[1-(3-phenylpropanoyl)pyrrolidin-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[[1-(3-phenylpropanoyl)pyrrolidin-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[[1-(3-phenylpropanoyl)pyrrolidin-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)NC2CCN(C(=O)CCc3ccccc3)C2)C1.
What is the InChIKey of 3-methyl-1-[[1-(3-phenylpropanoyl)pyrrolidin-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is IOLUIQDLTUNYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-20(18(25)26)10-12-23(14-20)19(27)21-16-9-11-22(13-16)17(24)8-7-15-5-3-2-4-6-15/h2-6,16H,7-14H2,1H3,(H,21,27)(H,25,26).
What are the key properties of 3-methyl-1-[[1-(3-phenylpropanoyl)pyrrolidin-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid?
3-methyl-1-[[1-(3-phenylpropanoyl)pyrrolidin-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 373.45 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[[1-(3-phenylpropanoyl)pyrrolidin-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122006185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).