4-chloro-N-[(3S,4R)-3-ethoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide

C13H20ClN3O2 — CID 59402559

IUPAC4-chloro-N-[(3S,4R)-3-ethoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide
SMILESCCO[C@H]1CNCC[C@H]1NC(=O)c1cc(Cl)c(C)[nH]1
InChIInChI=1S/C13H20ClN3O2/c1-3-19-12-7-15-5-4-10(12)17-13(18)11-6-9(14)8(2)16-11/h6,10,12,15-16H,3-5,7H2,1-2H3,(H,17,18)/t10-,12+/m1/s1
InChIKeyFANWLZVCOJHNJV-PWSUYJOCSA-N
MW285.78 g/mol
LogP1.47
Rot. Bonds4

About 4-chloro-N-[(3S,4R)-3-ethoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide

4-chloro-N-[(3S,4R)-3-ethoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide (PubChem CID 59402559) has the molecular formula C13H20ClN3O2 and a molecular weight of 285.78 g/mol. Its IUPAC name is 4-chloro-N-[(3S,4R)-3-ethoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[(3S,4R)-3-ethoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide
PubChem CID59402559
Molecular FormulaC13H20ClN3O2
Molecular Weight285.78 g/mol
Exact Mass285.12
IUPAC Name4-chloro-N-[(3S,4R)-3-ethoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide
SMILESCCO[C@H]1CNCC[C@H]1NC(=O)c1cc(Cl)c(C)[nH]1
InChIInChI=1S/C13H20ClN3O2/c1-3-19-12-7-15-5-4-10(12)17-13(18)11-6-9(14)8(2)16-11/h6,10,12,15-16H,3-5,7H2,1-2H3,(H,17,18)/t10-,12+/m1/s1
InChIKeyFANWLZVCOJHNJV-PWSUYJOCSA-N
XLogP1.47
TPSA66.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.78
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3S,4R)-3-ethoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-chloro-N-[(3S,4R)-3-ethoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide (CID 59402559) is 4-chloro-N-[(3S,4R)-3-ethoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-chloro-N-[(3S,4R)-3-ethoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-chloro-N-[(3S,4R)-3-ethoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide is CCO[C@H]1CNCC[C@H]1NC(=O)c1cc(Cl)c(C)[nH]1.
What is the InChIKey of 4-chloro-N-[(3S,4R)-3-ethoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide?
The InChIKey is FANWLZVCOJHNJV-PWSUYJOCSA-N. The full InChI is InChI=1S/C13H20ClN3O2/c1-3-19-12-7-15-5-4-10(12)17-13(18)11-6-9(14)8(2)16-11/h6,10,12,15-16H,3-5,7H2,1-2H3,(H,17,18)/t10-,12+/m1/s1.
What are the key properties of 4-chloro-N-[(3S,4R)-3-ethoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide?
4-chloro-N-[(3S,4R)-3-ethoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide has a molecular weight of 285.78 g/mol, XLogP of 1.47, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3S,4R)-3-ethoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 59402559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).