2-chloro-1-[(3R,4R)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]ethanone

C8H14ClNO2 — CID 129497533

IUPAC2-chloro-1-[(3R,4R)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]ethanone
SMILESC[C@H]1CN(C(=O)CCl)C[C@@H]1CO
InChIInChI=1S/C8H14ClNO2/c1-6-3-10(8(12)2-9)4-7(6)5-11/h6-7,11H,2-5H2,1H3/t6-,7+/m0/s1
InChIKeyMXTRIOIIECGXDR-NKWVEPMBSA-N
MW191.66 g/mol
LogP0.31
Rot. Bonds2

About 2-chloro-1-[(3R,4R)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]ethanone

2-chloro-1-[(3R,4R)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]ethanone (PubChem CID 129497533) has the molecular formula C8H14ClNO2 and a molecular weight of 191.66 g/mol. Its IUPAC name is 2-chloro-1-[(3R,4R)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[(3R,4R)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]ethanone
PubChem CID129497533
Molecular FormulaC8H14ClNO2
Molecular Weight191.66 g/mol
Exact Mass191.07
IUPAC Name2-chloro-1-[(3R,4R)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]ethanone
SMILESC[C@H]1CN(C(=O)CCl)C[C@@H]1CO
InChIInChI=1S/C8H14ClNO2/c1-6-3-10(8(12)2-9)4-7(6)5-11/h6-7,11H,2-5H2,1H3/t6-,7+/m0/s1
InChIKeyMXTRIOIIECGXDR-NKWVEPMBSA-N
XLogP0.31
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.66
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]ethanone
CID 130768808
tert-butyl (3S,4R)-3-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 93077844
azetidin-3-yl-[3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]methanone
CID 121202562
[(3S,4R)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-piperidin-4-ylmethanone
CID 129499446
2-chloro-1-(4-hydroxy-3-methylpiperidin-1-yl)ethanone
CID 114678152
3-chloro-1-(3,4-dimethylpyrrolidin-1-yl)propan-1-one
CID 79183317
1-(3-azabicyclo[3.2.2]nonan-3-yl)-2-chloroethanone
CID 14331
2-chloro-1-[7-(2-chloroacetyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone
CID 15535051
4-chloro-1-(3,4-dimethylpyrrolidin-1-yl)butan-1-one
CID 79184192
[1-(4-chlorophenyl)cyclopropyl]-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]methanone
CID 126814038
2-chloro-1-(2-methylaziridin-1-yl)ethanone
CID 21490095
(3R,4S)-3-ethyl-4-methylpyrrolidine-1-carboxamide
CID 95049046

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[(3R,4R)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[(3R,4R)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]ethanone (CID 129497533) is 2-chloro-1-[(3R,4R)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[(3R,4R)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[(3R,4R)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]ethanone is C[C@H]1CN(C(=O)CCl)C[C@@H]1CO.
What is the InChIKey of 2-chloro-1-[(3R,4R)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]ethanone?
The InChIKey is MXTRIOIIECGXDR-NKWVEPMBSA-N. The full InChI is InChI=1S/C8H14ClNO2/c1-6-3-10(8(12)2-9)4-7(6)5-11/h6-7,11H,2-5H2,1H3/t6-,7+/m0/s1.
What are the key properties of 2-chloro-1-[(3R,4R)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]ethanone?
2-chloro-1-[(3R,4R)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]ethanone has a molecular weight of 191.66 g/mol, XLogP of 0.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[(3R,4R)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 129497533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).