4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1,3-dicarboxylic acid

C13H15Cl2N3O5 — CID 159596743

IUPAC4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1,3-dicarboxylic acid
SMILESCc1[nH]c(C(=O)NC2CCN(C(=O)O)CC2C(=O)O)c(Cl)c1Cl
InChIInChI=1S/C13H15Cl2N3O5/c1-5-8(14)9(15)10(16-5)11(19)17-7-2-3-18(13(22)23)4-6(7)12(20)21/h6-7,16H,2-4H2,1H3,(H,17,19)(H,20,21)(H,22,23)
InChIKeyMKYGKTNUKSTWJX-UHFFFAOYSA-N
MW364.19 g/mol
LogP1.81
Rot. Bonds3

About 4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1,3-dicarboxylic acid

4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1,3-dicarboxylic acid (PubChem CID 159596743) has the molecular formula C13H15Cl2N3O5 and a molecular weight of 364.19 g/mol. Its IUPAC name is 4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1,3-dicarboxylic acid
PubChem CID159596743
Molecular FormulaC13H15Cl2N3O5
Molecular Weight364.19 g/mol
Exact Mass363.04
IUPAC Name4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1,3-dicarboxylic acid
SMILESCc1[nH]c(C(=O)NC2CCN(C(=O)O)CC2C(=O)O)c(Cl)c1Cl
InChIInChI=1S/C13H15Cl2N3O5/c1-5-8(14)9(15)10(16-5)11(19)17-7-2-3-18(13(22)23)4-6(7)12(20)21/h6-7,16H,2-4H2,1H3,(H,17,19)(H,20,21)(H,22,23)
InChIKeyMKYGKTNUKSTWJX-UHFFFAOYSA-N
XLogP1.81
TPSA122.73 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.19
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze 4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1,3-dicarboxylic acid with MolForge

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Related Compounds

(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidine-1-carboxylic acid
CID 68517213
(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidine-1-carboxylic acid
CID 68629011
tert-butyl (3S,4R)-3-amino-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate
CID 91327008
tert-butyl (3S,4R)-3-azido-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate
CID 86647412
2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-hydroxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 68519587
2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidin-1-yl]-4-(hydroxymethyl)-1,3-thiazole-5-carboxylic acid
CID 70868829
2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 11718729
2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-4-carboxylic acid
CID 59406848
3,4-dichloro-5-methyl-N-[(1S,5R)-3-(2,2,2-trifluoroacetyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1H-pyrrole-2-carboxamide
CID 87424023
2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 11996130
2-[(3R,4S)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 86643333
benzyl (3S,4R)-3-(4-chlorotriazol-1-yl)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate
CID 86647402

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1,3-dicarboxylic acid?
The IUPAC name of 4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1,3-dicarboxylic acid (CID 159596743) is 4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1,3-dicarboxylic acid.
What is the SMILES notation for 4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1,3-dicarboxylic acid?
The canonical SMILES for 4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1,3-dicarboxylic acid is Cc1[nH]c(C(=O)NC2CCN(C(=O)O)CC2C(=O)O)c(Cl)c1Cl.
What is the InChIKey of 4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1,3-dicarboxylic acid?
The InChIKey is MKYGKTNUKSTWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2N3O5/c1-5-8(14)9(15)10(16-5)11(19)17-7-2-3-18(13(22)23)4-6(7)12(20)21/h6-7,16H,2-4H2,1H3,(H,17,19)(H,20,21)(H,22,23).
What are the key properties of 4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1,3-dicarboxylic acid?
4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1,3-dicarboxylic acid has a molecular weight of 364.19 g/mol, XLogP of 1.81, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1,3-dicarboxylic acid is sourced from PubChem (CID 159596743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).