1-[[(2,5-dichlorophenyl)-phenylmethyl]carbamoyl]pyrrolidine-3-carboxylic acid

C19H18Cl2N2O3 — CID 122009769

IUPAC1-[[(2,5-dichlorophenyl)-phenylmethyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)NC(c2ccccc2)c2cc(Cl)ccc2Cl)C1
InChIInChI=1S/C19H18Cl2N2O3/c20-14-6-7-16(21)15(10-14)17(12-4-2-1-3-5-12)22-19(26)23-9-8-13(11-23)18(24)25/h1-7,10,13,17H,8-9,11H2,(H,22,26)(H,24,25)
InChIKeyHQPGHEXODSFUHW-UHFFFAOYSA-N
MW393.27 g/mol
LogP4.20
Rot. Bonds4

About 1-[[(2,5-dichlorophenyl)-phenylmethyl]carbamoyl]pyrrolidine-3-carboxylic acid

1-[[(2,5-dichlorophenyl)-phenylmethyl]carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122009769) has the molecular formula C19H18Cl2N2O3 and a molecular weight of 393.27 g/mol. Its IUPAC name is 1-[[(2,5-dichlorophenyl)-phenylmethyl]carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[(2,5-dichlorophenyl)-phenylmethyl]carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122009769
Molecular FormulaC19H18Cl2N2O3
Molecular Weight393.27 g/mol
Exact Mass392.07
IUPAC Name1-[[(2,5-dichlorophenyl)-phenylmethyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)NC(c2ccccc2)c2cc(Cl)ccc2Cl)C1
InChIInChI=1S/C19H18Cl2N2O3/c20-14-6-7-16(21)15(10-14)17(12-4-2-1-3-5-12)22-19(26)23-9-8-13(11-23)18(24)25/h1-7,10,13,17H,8-9,11H2,(H,22,26)(H,24,25)
InChIKeyHQPGHEXODSFUHW-UHFFFAOYSA-N
XLogP4.20
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.27
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[(1R)-1-(2,5-dichlorophenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122010844
1-[[(1R)-1-(2,5-dichlorophenyl)ethyl]carbamoyl]piperidine-4-carboxylic acid
CID 122010841
1-[[(1S)-1-(2-chlorophenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122015572
1-[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122009563
1-[[(4-chlorophenyl)-(1-methylpyrazol-3-yl)methyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122010020
1-[[(4-chlorophenyl)-cyclopentylmethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122000934
1-[1-(2-chloro-4-fluorophenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122002832
1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]carbamoyl]piperidine-3-carboxylic acid
CID 122012056
1-[[(3-fluorophenyl)-pyridin-2-ylmethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122008446
1-N-benzhydrylpiperidine-1,4-dicarboxamide
CID 108867553
N-benzhydryl-4-(3-chlorophenyl)piperazine-1-carboxamide
CID 108867549
N-benzhydryl-3-(4-chlorophenyl)sulfonylazetidine-1-carboxamide
CID 90595119

Frequently Asked Questions

What is the IUPAC name of 1-[[(2,5-dichlorophenyl)-phenylmethyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[(2,5-dichlorophenyl)-phenylmethyl]carbamoyl]pyrrolidine-3-carboxylic acid (CID 122009769) is 1-[[(2,5-dichlorophenyl)-phenylmethyl]carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[(2,5-dichlorophenyl)-phenylmethyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[(2,5-dichlorophenyl)-phenylmethyl]carbamoyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)NC(c2ccccc2)c2cc(Cl)ccc2Cl)C1.
What is the InChIKey of 1-[[(2,5-dichlorophenyl)-phenylmethyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is HQPGHEXODSFUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N2O3/c20-14-6-7-16(21)15(10-14)17(12-4-2-1-3-5-12)22-19(26)23-9-8-13(11-23)18(24)25/h1-7,10,13,17H,8-9,11H2,(H,22,26)(H,24,25).
What are the key properties of 1-[[(2,5-dichlorophenyl)-phenylmethyl]carbamoyl]pyrrolidine-3-carboxylic acid?
1-[[(2,5-dichlorophenyl)-phenylmethyl]carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 393.27 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2,5-dichlorophenyl)-phenylmethyl]carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122009769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).