[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-(3,4,5-trichloro-2-pyridinyl)methanone

C12H13Cl3N2O2 — CID 102785003

IUPAC[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-(3,4,5-trichloro-2-pyridinyl)methanone
SMILESCC1CCN(C(=O)c2ncc(Cl)c(Cl)c2Cl)C1CO
InChIInChI=1S/C12H13Cl3N2O2/c1-6-2-3-17(8(6)5-18)12(19)11-10(15)9(14)7(13)4-16-11/h4,6,8,18H,2-3,5H2,1H3
InChIKeyVZPROIUEYQVLIT-UHFFFAOYSA-N
MW323.61 g/mol
LogP2.88
Rot. Bonds2

About [2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-(3,4,5-trichloro-2-pyridinyl)methanone

[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-(3,4,5-trichloro-2-pyridinyl)methanone (PubChem CID 102785003) has the molecular formula C12H13Cl3N2O2 and a molecular weight of 323.61 g/mol. Its IUPAC name is [2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-(3,4,5-trichloro-2-pyridinyl)methanone.

Molecular Properties

Compound Name[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-(3,4,5-trichloro-2-pyridinyl)methanone
PubChem CID102785003
Molecular FormulaC12H13Cl3N2O2
Molecular Weight323.61 g/mol
Exact Mass322.00
IUPAC Name[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-(3,4,5-trichloro-2-pyridinyl)methanone
SMILESCC1CCN(C(=O)c2ncc(Cl)c(Cl)c2Cl)C1CO
InChIInChI=1S/C12H13Cl3N2O2/c1-6-2-3-17(8(6)5-18)12(19)11-10(15)9(14)7(13)4-16-11/h4,6,8,18H,2-3,5H2,1H3
InChIKeyVZPROIUEYQVLIT-UHFFFAOYSA-N
XLogP2.88
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.61
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-(3,4,5-trichloro-2-pyridinyl)methanone?
The IUPAC name of [2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-(3,4,5-trichloro-2-pyridinyl)methanone (CID 102785003) is [2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-(3,4,5-trichloro-2-pyridinyl)methanone.
What is the SMILES notation for [2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-(3,4,5-trichloro-2-pyridinyl)methanone?
The canonical SMILES for [2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-(3,4,5-trichloro-2-pyridinyl)methanone is CC1CCN(C(=O)c2ncc(Cl)c(Cl)c2Cl)C1CO.
What is the InChIKey of [2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-(3,4,5-trichloro-2-pyridinyl)methanone?
The InChIKey is VZPROIUEYQVLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl3N2O2/c1-6-2-3-17(8(6)5-18)12(19)11-10(15)9(14)7(13)4-16-11/h4,6,8,18H,2-3,5H2,1H3.
What are the key properties of [2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-(3,4,5-trichloro-2-pyridinyl)methanone?
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-(3,4,5-trichloro-2-pyridinyl)methanone has a molecular weight of 323.61 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-(3,4,5-trichloro-2-pyridinyl)methanone is sourced from PubChem (CID 102785003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).