1-[[2-chloro-5-[methyl(propan-2-yl)carbamoyl]phenyl]carbamoyl]pyrrolidine-3-carboxylic acid

C17H22ClN3O4 — CID 122079612

IUPAC1-[[2-chloro-5-[methyl(propan-2-yl)carbamoyl]phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)N(C)C(=O)c1ccc(Cl)c(NC(=O)N2CCC(C(=O)O)C2)c1
InChIInChI=1S/C17H22ClN3O4/c1-10(2)20(3)15(22)11-4-5-13(18)14(8-11)19-17(25)21-7-6-12(9-21)16(23)24/h4-5,8,10,12H,6-7,9H2,1-3H3,(H,19,25)(H,23,24)
InChIKeyIDBOKCVPHYTFAE-UHFFFAOYSA-N
MW367.83 g/mol
LogP2.76
Rot. Bonds4

About 1-[[2-chloro-5-[methyl(propan-2-yl)carbamoyl]phenyl]carbamoyl]pyrrolidine-3-carboxylic acid

1-[[2-chloro-5-[methyl(propan-2-yl)carbamoyl]phenyl]carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122079612) has the molecular formula C17H22ClN3O4 and a molecular weight of 367.83 g/mol. Its IUPAC name is 1-[[2-chloro-5-[methyl(propan-2-yl)carbamoyl]phenyl]carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-chloro-5-[methyl(propan-2-yl)carbamoyl]phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122079612
Molecular FormulaC17H22ClN3O4
Molecular Weight367.83 g/mol
Exact Mass367.13
IUPAC Name1-[[2-chloro-5-[methyl(propan-2-yl)carbamoyl]phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)N(C)C(=O)c1ccc(Cl)c(NC(=O)N2CCC(C(=O)O)C2)c1
InChIInChI=1S/C17H22ClN3O4/c1-10(2)20(3)15(22)11-4-5-13(18)14(8-11)19-17(25)21-7-6-12(9-21)16(23)24/h4-5,8,10,12H,6-7,9H2,1-3H3,(H,19,25)(H,23,24)
InChIKeyIDBOKCVPHYTFAE-UHFFFAOYSA-N
XLogP2.76
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.83
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[2-chloro-5-[methyl(propan-2-yl)carbamoyl]phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102349
1-[(2-chloro-5-methoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63031412
(2S,4S)-N-[2-chloro-5-[methyl(propan-2-yl)carbamoyl]phenyl]-2-methylpiperidine-4-carboxamide
CID 120628461
3-[(3-aminocyclohexanecarbonyl)amino]-4-chloro-N-methyl-N-propan-2-ylbenzamide
CID 119759863
3-(azepane-1-carbonylamino)-4-chlorobenzoic acid
CID 61188522
1-[(3-chloro-2-methoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122077688
1-[(5-methoxycarbonyl-2-methylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122074107
(3R)-1-[(4-chloro-3-methylsulfonylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 129468802
(3S)-1-[(4-chloro-3-methylsulfonylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 129468803
1-[[4-methyl-3-[methyl(propan-2-yl)carbamoyl]phenyl]carbamoyl]piperidine-4-carboxylic acid
CID 122091808
4-[[2-chloro-5-[methyl(propan-2-yl)carbamoyl]phenyl]carbamoylamino]butanoic acid
CID 122079613
4-chloro-3-[[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]benzoic acid
CID 104959706

Frequently Asked Questions

What is the IUPAC name of 1-[[2-chloro-5-[methyl(propan-2-yl)carbamoyl]phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[2-chloro-5-[methyl(propan-2-yl)carbamoyl]phenyl]carbamoyl]pyrrolidine-3-carboxylic acid (CID 122079612) is 1-[[2-chloro-5-[methyl(propan-2-yl)carbamoyl]phenyl]carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[2-chloro-5-[methyl(propan-2-yl)carbamoyl]phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[2-chloro-5-[methyl(propan-2-yl)carbamoyl]phenyl]carbamoyl]pyrrolidine-3-carboxylic acid is CC(C)N(C)C(=O)c1ccc(Cl)c(NC(=O)N2CCC(C(=O)O)C2)c1.
What is the InChIKey of 1-[[2-chloro-5-[methyl(propan-2-yl)carbamoyl]phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is IDBOKCVPHYTFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O4/c1-10(2)20(3)15(22)11-4-5-13(18)14(8-11)19-17(25)21-7-6-12(9-21)16(23)24/h4-5,8,10,12H,6-7,9H2,1-3H3,(H,19,25)(H,23,24).
What are the key properties of 1-[[2-chloro-5-[methyl(propan-2-yl)carbamoyl]phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
1-[[2-chloro-5-[methyl(propan-2-yl)carbamoyl]phenyl]carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 367.83 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-chloro-5-[methyl(propan-2-yl)carbamoyl]phenyl]carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122079612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).