2-chloro-1-(3-ethoxy-4-hydroxypyrrolidin-1-yl)ethanone

C8H14ClNO3 — CID 121203887

IUPAC2-chloro-1-(3-ethoxy-4-hydroxypyrrolidin-1-yl)ethanone
SMILESCCOC1CN(C(=O)CCl)CC1O
InChIInChI=1S/C8H14ClNO3/c1-2-13-7-5-10(4-6(7)11)8(12)3-9/h6-7,11H,2-5H2,1H3
InChIKeyFYTMUZCSUAHONM-UHFFFAOYSA-N
MW207.66 g/mol
LogP-0.17
Rot. Bonds3

About 2-chloro-1-(3-ethoxy-4-hydroxypyrrolidin-1-yl)ethanone

2-chloro-1-(3-ethoxy-4-hydroxypyrrolidin-1-yl)ethanone (PubChem CID 121203887) has the molecular formula C8H14ClNO3 and a molecular weight of 207.66 g/mol. Its IUPAC name is 2-chloro-1-(3-ethoxy-4-hydroxypyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(3-ethoxy-4-hydroxypyrrolidin-1-yl)ethanone
PubChem CID121203887
Molecular FormulaC8H14ClNO3
Molecular Weight207.66 g/mol
Exact Mass207.07
IUPAC Name2-chloro-1-(3-ethoxy-4-hydroxypyrrolidin-1-yl)ethanone
SMILESCCOC1CN(C(=O)CCl)CC1O
InChIInChI=1S/C8H14ClNO3/c1-2-13-7-5-10(4-6(7)11)8(12)3-9/h6-7,11H,2-5H2,1H3
InChIKeyFYTMUZCSUAHONM-UHFFFAOYSA-N
XLogP-0.17
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.66
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-chloro-1-[(3R,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one
CID 129499348
2-(4-chlorophenyl)sulfanyl-1-[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]ethanone
CID 133266693
1-[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
CID 133267056
1-[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-2-pyridin-3-yloxyethanone
CID 133264687
3-amino-1-[(3S,4S)-3,4-diethoxypyrrolidin-1-yl]propan-1-one
CID 129496848
3-amino-1-[(3R,4S)-3,4-diethoxypyrrolidin-1-yl]propan-1-one
CID 129496844
1-[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone
CID 133267233
1-(3-ethoxy-4-hydroxypyrrolidin-1-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
CID 156609345
3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-1-[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one
CID 133268709
1-[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-2-(2H-indazol-3-yl)ethanone
CID 133265851
(3,5-dimethyl-1,2-oxazol-4-yl)-[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]methanone
CID 133266538
1-[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 133268126

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(3-ethoxy-4-hydroxypyrrolidin-1-yl)ethanone?
The IUPAC name of 2-chloro-1-(3-ethoxy-4-hydroxypyrrolidin-1-yl)ethanone (CID 121203887) is 2-chloro-1-(3-ethoxy-4-hydroxypyrrolidin-1-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(3-ethoxy-4-hydroxypyrrolidin-1-yl)ethanone?
The canonical SMILES for 2-chloro-1-(3-ethoxy-4-hydroxypyrrolidin-1-yl)ethanone is CCOC1CN(C(=O)CCl)CC1O.
What is the InChIKey of 2-chloro-1-(3-ethoxy-4-hydroxypyrrolidin-1-yl)ethanone?
The InChIKey is FYTMUZCSUAHONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClNO3/c1-2-13-7-5-10(4-6(7)11)8(12)3-9/h6-7,11H,2-5H2,1H3.
What are the key properties of 2-chloro-1-(3-ethoxy-4-hydroxypyrrolidin-1-yl)ethanone?
2-chloro-1-(3-ethoxy-4-hydroxypyrrolidin-1-yl)ethanone has a molecular weight of 207.66 g/mol, XLogP of -0.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(3-ethoxy-4-hydroxypyrrolidin-1-yl)ethanone is sourced from PubChem (CID 121203887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).