(3S)-2-chloro-5-[(2R)-3-[(4R)-4-(4-chlorophenoxy)-1,2-oxazolidin-2-yl]-2-hydroxypropoxy]pyrrolidin-3-ol

C16H22Cl2N2O5 — CID 173145410

IUPAC(3S)-2-chloro-5-[(2R)-3-[(4R)-4-(4-chlorophenoxy)-1,2-oxazolidin-2-yl]-2-hydroxypropoxy]pyrrolidin-3-ol
SMILESO[C@@H](COC1C[C@H](O)C(Cl)N1)CN1C[C@@H](Oc2ccc(Cl)cc2)CO1
InChIInChI=1S/C16H22Cl2N2O5/c17-10-1-3-12(4-2-10)25-13-7-20(24-9-13)6-11(21)8-23-15-5-14(22)16(18)19-15/h1-4,11,13-16,19,21-22H,5-9H2/t11-,13-,14+,15?,16?/m1/s1
InChIKeyRXGHHAHSJFBGAQ-XTSOIUOTSA-N
MW393.27 g/mol
LogP0.96
Rot. Bonds7

About (3S)-2-chloro-5-[(2R)-3-[(4R)-4-(4-chlorophenoxy)-1,2-oxazolidin-2-yl]-2-hydroxypropoxy]pyrrolidin-3-ol

(3S)-2-chloro-5-[(2R)-3-[(4R)-4-(4-chlorophenoxy)-1,2-oxazolidin-2-yl]-2-hydroxypropoxy]pyrrolidin-3-ol (PubChem CID 173145410) has the molecular formula C16H22Cl2N2O5 and a molecular weight of 393.27 g/mol. Its IUPAC name is (3S)-2-chloro-5-[(2R)-3-[(4R)-4-(4-chlorophenoxy)-1,2-oxazolidin-2-yl]-2-hydroxypropoxy]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-2-chloro-5-[(2R)-3-[(4R)-4-(4-chlorophenoxy)-1,2-oxazolidin-2-yl]-2-hydroxypropoxy]pyrrolidin-3-ol
PubChem CID173145410
Molecular FormulaC16H22Cl2N2O5
Molecular Weight393.27 g/mol
Exact Mass392.09
IUPAC Name(3S)-2-chloro-5-[(2R)-3-[(4R)-4-(4-chlorophenoxy)-1,2-oxazolidin-2-yl]-2-hydroxypropoxy]pyrrolidin-3-ol
SMILESO[C@@H](COC1C[C@H](O)C(Cl)N1)CN1C[C@@H](Oc2ccc(Cl)cc2)CO1
InChIInChI=1S/C16H22Cl2N2O5/c17-10-1-3-12(4-2-10)25-13-7-20(24-9-13)6-11(21)8-23-15-5-14(22)16(18)19-15/h1-4,11,13-16,19,21-22H,5-9H2/t11-,13-,14+,15?,16?/m1/s1
InChIKeyRXGHHAHSJFBGAQ-XTSOIUOTSA-N
XLogP0.96
TPSA83.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.27
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(2S)-3-[(4S)-4-(4-chlorophenoxy)-1,2-oxazolidin-2-yl]-2-hydroxypropoxy]-4-hydroxyphenyl]acetamide
CID 25125590
N-[2-[(2R)-3-[(4R)-4-(4-chlorophenoxy)-1,2-oxazolidin-2-yl]-2-hydroxypropoxy]-4-hydroxyphenyl]acetamide
CID 69175831
N-[2-[(2S)-3-[(4R)-4-(4-chlorophenoxy)-1,2-oxazolidin-2-yl]-2-hydroxypropoxy]-4-fluorophenyl]acetamide;2,2,2-trifluoroacetic acid
CID 25125591
1-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol
CID 141041922
1-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-3-(2,6-dimethoxyphenoxy)propan-2-ol
CID 10294850
3-(4-chlorophenoxy)cyclohexan-1-ol
CID 123350797
2-[2-[(2R)-3-[(3S)-3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]acetamide
CID 154072204
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[4-[3-[4-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 19133200
1-(4-chlorophenoxy)-3-(3-ethyl-2H-imidazol-1-yl)propan-2-ol
CID 121335161
(2S)-1-[2-(4-chlorophenoxy)ethoxy]-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-2-ol
CID 7165338
1-[3-[4-(4-chlorophenyl)phenoxy]-2-hydroxypropyl]piperidin-3-ol
CID 21396143
3-(4-chlorophenoxy)cyclobutane-1-carboxylic acid
CID 170716508

Frequently Asked Questions

What is the IUPAC name of (3S)-2-chloro-5-[(2R)-3-[(4R)-4-(4-chlorophenoxy)-1,2-oxazolidin-2-yl]-2-hydroxypropoxy]pyrrolidin-3-ol?
The IUPAC name of (3S)-2-chloro-5-[(2R)-3-[(4R)-4-(4-chlorophenoxy)-1,2-oxazolidin-2-yl]-2-hydroxypropoxy]pyrrolidin-3-ol (CID 173145410) is (3S)-2-chloro-5-[(2R)-3-[(4R)-4-(4-chlorophenoxy)-1,2-oxazolidin-2-yl]-2-hydroxypropoxy]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-2-chloro-5-[(2R)-3-[(4R)-4-(4-chlorophenoxy)-1,2-oxazolidin-2-yl]-2-hydroxypropoxy]pyrrolidin-3-ol?
The canonical SMILES for (3S)-2-chloro-5-[(2R)-3-[(4R)-4-(4-chlorophenoxy)-1,2-oxazolidin-2-yl]-2-hydroxypropoxy]pyrrolidin-3-ol is O[C@@H](COC1C[C@H](O)C(Cl)N1)CN1C[C@@H](Oc2ccc(Cl)cc2)CO1.
What is the InChIKey of (3S)-2-chloro-5-[(2R)-3-[(4R)-4-(4-chlorophenoxy)-1,2-oxazolidin-2-yl]-2-hydroxypropoxy]pyrrolidin-3-ol?
The InChIKey is RXGHHAHSJFBGAQ-XTSOIUOTSA-N. The full InChI is InChI=1S/C16H22Cl2N2O5/c17-10-1-3-12(4-2-10)25-13-7-20(24-9-13)6-11(21)8-23-15-5-14(22)16(18)19-15/h1-4,11,13-16,19,21-22H,5-9H2/t11-,13-,14+,15?,16?/m1/s1.
What are the key properties of (3S)-2-chloro-5-[(2R)-3-[(4R)-4-(4-chlorophenoxy)-1,2-oxazolidin-2-yl]-2-hydroxypropoxy]pyrrolidin-3-ol?
(3S)-2-chloro-5-[(2R)-3-[(4R)-4-(4-chlorophenoxy)-1,2-oxazolidin-2-yl]-2-hydroxypropoxy]pyrrolidin-3-ol has a molecular weight of 393.27 g/mol, XLogP of 0.96, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-chloro-5-[(2R)-3-[(4R)-4-(4-chlorophenoxy)-1,2-oxazolidin-2-yl]-2-hydroxypropoxy]pyrrolidin-3-ol is sourced from PubChem (CID 173145410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).