1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)piperidine-2-carboxylic acid

C12H14Cl2N2O3 — CID 43356010

IUPAC1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)piperidine-2-carboxylic acid
SMILESCn1c(C(=O)N2CCCCC2C(=O)O)cc(Cl)c1Cl
InChIInChI=1S/C12H14Cl2N2O3/c1-15-9(6-7(13)10(15)14)11(17)16-5-3-2-4-8(16)12(18)19/h6,8H,2-5H2,1H3,(H,18,19)
InChIKeyKEVRUXLXDBNLCW-UHFFFAOYSA-N
MW305.16 g/mol
LogP2.41
Rot. Bonds2

About 1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)piperidine-2-carboxylic acid

1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)piperidine-2-carboxylic acid (PubChem CID 43356010) has the molecular formula C12H14Cl2N2O3 and a molecular weight of 305.16 g/mol. Its IUPAC name is 1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)piperidine-2-carboxylic acid
PubChem CID43356010
Molecular FormulaC12H14Cl2N2O3
Molecular Weight305.16 g/mol
Exact Mass304.04
IUPAC Name1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)piperidine-2-carboxylic acid
SMILESCn1c(C(=O)N2CCCCC2C(=O)O)cc(Cl)c1Cl
InChIInChI=1S/C12H14Cl2N2O3/c1-15-9(6-7(13)10(15)14)11(17)16-5-3-2-4-8(16)12(18)19/h6,8H,2-5H2,1H3,(H,18,19)
InChIKeyKEVRUXLXDBNLCW-UHFFFAOYSA-N
XLogP2.41
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.16
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R)-1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)piperidine-2-carboxylate
CID 79833940
(4,5-dichloro-1-methylpyrrol-2-yl)-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 95301333
1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79363706
(2S)-1-(3,5-dichloro-2-iodobenzoyl)piperidine-2-carboxylic acid
CID 66264568
(2S)-1-(4-amino-3,5-dichlorobenzoyl)piperidine-2-carboxylic acid
CID 82833307
(2R)-1-(1-methylpyrrole-2-carbonyl)piperidine-2-carboxylic acid
CID 28741403
1-(4-chloro-2-hydroxybenzoyl)azepane-2-carboxylic acid
CID 64559155
(2R)-1-(4-acetyl-1-methylpyrrole-2-carbonyl)piperidine-2-carboxylic acid
CID 79034397
(4,5-dichloro-1-methylpyrrol-2-yl)-[2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 128969682
1-(1,5-dimethylpyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 43211084
(2R)-1-(2-chloro-5-hydroxybenzoyl)piperidine-2-carboxylic acid
CID 106500348
(2S)-1-(3-chloro-2-methylbenzoyl)piperidine-2-carboxylic acid
CID 107095991

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)piperidine-2-carboxylic acid?
The IUPAC name of 1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)piperidine-2-carboxylic acid (CID 43356010) is 1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)piperidine-2-carboxylic acid.
What is the SMILES notation for 1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)piperidine-2-carboxylic acid?
The canonical SMILES for 1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)piperidine-2-carboxylic acid is Cn1c(C(=O)N2CCCCC2C(=O)O)cc(Cl)c1Cl.
What is the InChIKey of 1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)piperidine-2-carboxylic acid?
The InChIKey is KEVRUXLXDBNLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2O3/c1-15-9(6-7(13)10(15)14)11(17)16-5-3-2-4-8(16)12(18)19/h6,8H,2-5H2,1H3,(H,18,19).
What are the key properties of 1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)piperidine-2-carboxylic acid?
1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)piperidine-2-carboxylic acid has a molecular weight of 305.16 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 43356010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).