(2R)-2-chloro-1-[(3R,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one

C9H16ClNO3 — CID 129499348

IUPAC(2R)-2-chloro-1-[(3R,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one
SMILESCCO[C@@H]1CN(C(=O)[C@@H](C)Cl)C[C@@H]1O
InChIInChI=1S/C9H16ClNO3/c1-3-14-8-5-11(4-7(8)12)9(13)6(2)10/h6-8,12H,3-5H2,1-2H3/t6-,7+,8-/m1/s1
InChIKeyJRPAQMLYKWWKLV-GJMOJQLCSA-N
MW221.68 g/mol
LogP0.22
Rot. Bonds3

About (2R)-2-chloro-1-[(3R,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one

(2R)-2-chloro-1-[(3R,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one (PubChem CID 129499348) has the molecular formula C9H16ClNO3 and a molecular weight of 221.68 g/mol. Its IUPAC name is (2R)-2-chloro-1-[(3R,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-chloro-1-[(3R,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one
PubChem CID129499348
Molecular FormulaC9H16ClNO3
Molecular Weight221.68 g/mol
Exact Mass221.08
IUPAC Name(2R)-2-chloro-1-[(3R,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one
SMILESCCO[C@@H]1CN(C(=O)[C@@H](C)Cl)C[C@@H]1O
InChIInChI=1S/C9H16ClNO3/c1-3-14-8-5-11(4-7(8)12)9(13)6(2)10/h6-8,12H,3-5H2,1-2H3/t6-,7+,8-/m1/s1
InChIKeyJRPAQMLYKWWKLV-GJMOJQLCSA-N
XLogP0.22
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.68
LogP ≤ 50.22
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

2-chloro-1-(3-ethoxy-4-hydroxypyrrolidin-1-yl)ethanone
CID 121203887
(2S)-2-chloro-1-[3-(hydroxymethyl)azetidin-1-yl]propan-1-one
CID 129413753
2-(4-chlorophenyl)sulfanyl-1-[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]ethanone
CID 133266693
(2S)-2-amino-1-[(3R,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]propan-1-one
CID 129321535
(2S)-2-[(3R,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]butanoic acid
CID 129499596
(2R)-2-chloro-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-1-one
CID 8000847
(2S)-2-chloro-1-[(3R,4S)-3-hydroxy-4-imidazol-1-ylpyrrolidin-1-yl]propan-1-one
CID 129495840
4-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidine-1-carbonyl]-6-(2-methylpropyl)-1H-pyrimidin-2-one
CID 91794983
(3,5-dimethyl-1,2-oxazol-4-yl)-[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]methanone
CID 133266538
(2S)-1-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-chloropropan-1-one
CID 129497443
2-amino-1-(3-ethyl-4-hydroxypyrrolidin-1-yl)propan-1-one
CID 131098043
2-chloro-1-[(3R,5S)-3-hydroxy-5-methylpiperidin-1-yl]propan-1-one
CID 130802714

Frequently Asked Questions

What is the IUPAC name of (2R)-2-chloro-1-[(3R,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-chloro-1-[(3R,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one (CID 129499348) is (2R)-2-chloro-1-[(3R,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-chloro-1-[(3R,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-chloro-1-[(3R,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one is CCO[C@@H]1CN(C(=O)[C@@H](C)Cl)C[C@@H]1O.
What is the InChIKey of (2R)-2-chloro-1-[(3R,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one?
The InChIKey is JRPAQMLYKWWKLV-GJMOJQLCSA-N. The full InChI is InChI=1S/C9H16ClNO3/c1-3-14-8-5-11(4-7(8)12)9(13)6(2)10/h6-8,12H,3-5H2,1-2H3/t6-,7+,8-/m1/s1.
What are the key properties of (2R)-2-chloro-1-[(3R,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one?
(2R)-2-chloro-1-[(3R,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one has a molecular weight of 221.68 g/mol, XLogP of 0.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-chloro-1-[(3R,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 129499348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).