ethyl (3S)-1-(4,5-dichloro-1H-pyrrole-2-carbonyl)piperidine-3-carboxylate

C13H16Cl2N2O3 — CID 37168718

IUPACethyl (3S)-1-(4,5-dichloro-1H-pyrrole-2-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)c2cc(Cl)c(Cl)[nH]2)C1
InChIInChI=1S/C13H16Cl2N2O3/c1-2-20-13(19)8-4-3-5-17(7-8)12(18)10-6-9(14)11(15)16-10/h6,8,16H,2-5,7H2,1H3/t8-/m0/s1
InChIKeyQTAJJTZFYYLIAT-QMMMGPOBSA-N
MW319.19 g/mol
LogP2.74
Rot. Bonds3

About ethyl (3S)-1-(4,5-dichloro-1H-pyrrole-2-carbonyl)piperidine-3-carboxylate

ethyl (3S)-1-(4,5-dichloro-1H-pyrrole-2-carbonyl)piperidine-3-carboxylate (PubChem CID 37168718) has the molecular formula C13H16Cl2N2O3 and a molecular weight of 319.19 g/mol. Its IUPAC name is ethyl (3S)-1-(4,5-dichloro-1H-pyrrole-2-carbonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-(4,5-dichloro-1H-pyrrole-2-carbonyl)piperidine-3-carboxylate
PubChem CID37168718
Molecular FormulaC13H16Cl2N2O3
Molecular Weight319.19 g/mol
Exact Mass318.05
IUPAC Nameethyl (3S)-1-(4,5-dichloro-1H-pyrrole-2-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)c2cc(Cl)c(Cl)[nH]2)C1
InChIInChI=1S/C13H16Cl2N2O3/c1-2-20-13(19)8-4-3-5-17(7-8)12(18)10-6-9(14)11(15)16-10/h6,8,16H,2-5,7H2,1H3/t8-/m0/s1
InChIKeyQTAJJTZFYYLIAT-QMMMGPOBSA-N
XLogP2.74
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-[(4-chloro-1H-pyrrole-2-carbonyl)-(pyridin-3-ylmethyl)amino]propanoate
CID 51097039
4,5-dichloro-N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-1H-pyrrole-2-carboxamide
CID 177649116
4,5-dichloro-N-[(2S)-4,4-dimethyl-1-(methylamino)-1-oxopentan-2-yl]-1H-pyrrole-2-carboxamide
CID 177649380
4,5-dichloro-1-methyl-N-[(2S)-1-morpholin-4-ylpropan-2-yl]pyrrole-2-carboxamide
CID 52210864
4,5-dichloro-1-methyl-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]pyrrole-2-carboxamide
CID 52210965
azepan-1-yl-[1-(4,5-dichloro-1H-pyrrole-2-carbonyl)piperidin-4-yl]methanone
CID 78871334
(4,5-dichloro-1H-pyrrol-2-yl)-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone
CID 136562203
(3S,4R)-4-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylic acid
CID 89699010
tert-butyl (3S,4R)-4-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate
CID 154077993
2-[1-(4,5-dichloro-1H-pyrrole-2-carbonyl)pyrrolidin-3-yl]-2-fluoroacetic acid
CID 132393632
(4-amino-2-methylpiperidin-1-yl)-(4,5-dichloro-1H-pyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 166434810
4,5-dichloro-1-methyl-N-(2-morpholin-4-ylpropyl)pyrrole-2-carboxamide
CID 45814823

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-(4,5-dichloro-1H-pyrrole-2-carbonyl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-(4,5-dichloro-1H-pyrrole-2-carbonyl)piperidine-3-carboxylate (CID 37168718) is ethyl (3S)-1-(4,5-dichloro-1H-pyrrole-2-carbonyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-(4,5-dichloro-1H-pyrrole-2-carbonyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-(4,5-dichloro-1H-pyrrole-2-carbonyl)piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)c2cc(Cl)c(Cl)[nH]2)C1.
What is the InChIKey of ethyl (3S)-1-(4,5-dichloro-1H-pyrrole-2-carbonyl)piperidine-3-carboxylate?
The InChIKey is QTAJJTZFYYLIAT-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H16Cl2N2O3/c1-2-20-13(19)8-4-3-5-17(7-8)12(18)10-6-9(14)11(15)16-10/h6,8,16H,2-5,7H2,1H3/t8-/m0/s1.
What are the key properties of ethyl (3S)-1-(4,5-dichloro-1H-pyrrole-2-carbonyl)piperidine-3-carboxylate?
ethyl (3S)-1-(4,5-dichloro-1H-pyrrole-2-carbonyl)piperidine-3-carboxylate has a molecular weight of 319.19 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-(4,5-dichloro-1H-pyrrole-2-carbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 37168718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).