1-[[2-(4-chlorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid

C17H20ClN3O4 — CID 122008577

IUPAC1-[[2-(4-chlorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCN1C(=O)CC(NC(=O)N2CCC(C(=O)O)C2)C1c1ccc(Cl)cc1
InChIInChI=1S/C17H20ClN3O4/c1-20-14(22)8-13(15(20)10-2-4-12(18)5-3-10)19-17(25)21-7-6-11(9-21)16(23)24/h2-5,11,13,15H,6-9H2,1H3,(H,19,25)(H,23,24)
InChIKeyYYWZUWAESZNEIU-UHFFFAOYSA-N
MW365.82 g/mol
LogP1.73
Rot. Bonds3

About 1-[[2-(4-chlorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid

1-[[2-(4-chlorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122008577) has the molecular formula C17H20ClN3O4 and a molecular weight of 365.82 g/mol. Its IUPAC name is 1-[[2-(4-chlorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(4-chlorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122008577
Molecular FormulaC17H20ClN3O4
Molecular Weight365.82 g/mol
Exact Mass365.11
IUPAC Name1-[[2-(4-chlorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCN1C(=O)CC(NC(=O)N2CCC(C(=O)O)C2)C1c1ccc(Cl)cc1
InChIInChI=1S/C17H20ClN3O4/c1-20-14(22)8-13(15(20)10-2-4-12(18)5-3-10)19-17(25)21-7-6-11(9-21)16(23)24/h2-5,11,13,15H,6-9H2,1H3,(H,19,25)(H,23,24)
InChIKeyYYWZUWAESZNEIU-UHFFFAOYSA-N
XLogP1.73
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.82
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[2-(4-chlorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]carbamoyl]cyclopropane-1-carboxylic acid
CID 120552465
N-[(2R,3R)-2-(4-chlorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]-2-(1-hydroxycyclopentyl)acetamide
CID 97140752
N-[2-(4-chlorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]-4-(cyclopropanecarbonylamino)benzamide
CID 75396876
N-[(2S,3R)-2-(4-chlorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]-1H-pyrrole-2-carboxamide
CID 97157620
(3S)-1-[(2R,3S)-1-methyl-5-oxo-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 125148744
1-[[1-(4-chlorophenyl)-2-oxopyrrolidin-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122003176
N-[(2R,3R)-2-(4-chlorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]-4-methylsulfonylbenzamide
CID 97253069
N-[2-(4-chlorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
CID 75438784
N-[2-(4-chlorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]-3-fluoropyridine-4-carboxamide
CID 84592707
1-[(2S,3S)-2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid
CID 129402132
1-[(2R,3R)-2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid
CID 129402131
1-[2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid
CID 120512274

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-chlorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[2-(4-chlorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid (CID 122008577) is 1-[[2-(4-chlorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[2-(4-chlorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[2-(4-chlorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid is CN1C(=O)CC(NC(=O)N2CCC(C(=O)O)C2)C1c1ccc(Cl)cc1.
What is the InChIKey of 1-[[2-(4-chlorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is YYWZUWAESZNEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O4/c1-20-14(22)8-13(15(20)10-2-4-12(18)5-3-10)19-17(25)21-7-6-11(9-21)16(23)24/h2-5,11,13,15H,6-9H2,1H3,(H,19,25)(H,23,24).
What are the key properties of 1-[[2-(4-chlorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid?
1-[[2-(4-chlorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 365.82 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-chlorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122008577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).