(3S)-1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)piperidine-3-carboxylic acid

C12H14Cl2N2O3 — CID 78925286

IUPAC(3S)-1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)piperidine-3-carboxylic acid
SMILESCn1c(C(=O)N2CCC[C@H](C(=O)O)C2)cc(Cl)c1Cl
InChIInChI=1S/C12H14Cl2N2O3/c1-15-9(5-8(13)10(15)14)11(17)16-4-2-3-7(6-16)12(18)19/h5,7H,2-4,6H2,1H3,(H,18,19)/t7-/m0/s1
InChIKeyVMDJIYXNRQVRIT-ZETCQYMHSA-N
MW305.16 g/mol
LogP2.27
Rot. Bonds2

About (3S)-1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)piperidine-3-carboxylic acid

(3S)-1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)piperidine-3-carboxylic acid (PubChem CID 78925286) has the molecular formula C12H14Cl2N2O3 and a molecular weight of 305.16 g/mol. Its IUPAC name is (3S)-1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)piperidine-3-carboxylic acid
PubChem CID78925286
Molecular FormulaC12H14Cl2N2O3
Molecular Weight305.16 g/mol
Exact Mass304.04
IUPAC Name(3S)-1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)piperidine-3-carboxylic acid
SMILESCn1c(C(=O)N2CCC[C@H](C(=O)O)C2)cc(Cl)c1Cl
InChIInChI=1S/C12H14Cl2N2O3/c1-15-9(5-8(13)10(15)14)11(17)16-4-2-3-7(6-16)12(18)19/h5,7H,2-4,6H2,1H3,(H,18,19)/t7-/m0/s1
InChIKeyVMDJIYXNRQVRIT-ZETCQYMHSA-N
XLogP2.27
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 ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4,5-dichloro-1-methylpyrrol-2-yl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261632
1-(3,5-dichlorobenzoyl)piperidine-3-carboxylic acid
CID 16774326
(3S)-1-(2-chloro-4,5-dimethylbenzoyl)piperidine-3-carboxylic acid
CID 120514108
(4,5-dichloro-1-methylpyrrol-2-yl)-(4-hydroxypiperidin-1-yl)methanone
CID 43427836
(3S)-1-(2,5-dimethylpyrazole-3-carbonyl)piperidine-3-carboxylic acid
CID 78996840
(4,5-dichloro-1-methylpyrrol-2-yl)-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 94526643
1-(4-chloro-1-propylpyrrole-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 63032165
(3R)-1-(3-ethyl-1-methylpyrazole-5-carbonyl)piperidine-3-carboxylic acid
CID 81119737
(4,5-dichloro-1-methylpyrrol-2-yl)-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 95301333
(3R)-1-(4-chloropyridine-2-carbonyl)piperidine-3-carboxylic acid
CID 81118172
(3S)-1-(2-chloro-6-methylpyrimidine-4-carbonyl)piperidine-3-carboxylic acid
CID 114219391
(3R)-1-(3-chloro-1-methylindole-2-carbonyl)piperidine-3-carboxylic acid
CID 124696894

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)piperidine-3-carboxylic acid (CID 78925286) is (3S)-1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)piperidine-3-carboxylic acid is Cn1c(C(=O)N2CCC[C@H](C(=O)O)C2)cc(Cl)c1Cl.
What is the InChIKey of (3S)-1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is VMDJIYXNRQVRIT-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H14Cl2N2O3/c1-15-9(5-8(13)10(15)14)11(17)16-4-2-3-7(6-16)12(18)19/h5,7H,2-4,6H2,1H3,(H,18,19)/t7-/m0/s1.
What are the key properties of (3S)-1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)piperidine-3-carboxylic acid?
(3S)-1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 305.16 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 78925286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).