2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-1-[(2S)-2-(hydroxymethyl)azetidin-1-yl]ethanone

C16H20Cl2N2O3 — CID 165397580

IUPAC2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-1-[(2S)-2-(hydroxymethyl)azetidin-1-yl]ethanone
SMILESO=C(C[C@H]1CN[C@@H](c2c(O)ccc(Cl)c2Cl)C1)N1CC[C@H]1CO
InChIInChI=1S/C16H20Cl2N2O3/c17-11-1-2-13(22)15(16(11)18)12-5-9(7-19-12)6-14(23)20-4-3-10(20)8-21/h1-2,9-10,12,19,21-22H,3-8H2/t9-,10-,12+/m0/s1
InChIKeyWKEHBUKOBBXULP-JBLDHEPKSA-N
MW359.25 g/mol
LogP2.33
Rot. Bonds4

About 2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-1-[(2S)-2-(hydroxymethyl)azetidin-1-yl]ethanone

2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-1-[(2S)-2-(hydroxymethyl)azetidin-1-yl]ethanone (PubChem CID 165397580) has the molecular formula C16H20Cl2N2O3 and a molecular weight of 359.25 g/mol. Its IUPAC name is 2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-1-[(2S)-2-(hydroxymethyl)azetidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-1-[(2S)-2-(hydroxymethyl)azetidin-1-yl]ethanone
PubChem CID165397580
Molecular FormulaC16H20Cl2N2O3
Molecular Weight359.25 g/mol
Exact Mass358.09
IUPAC Name2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-1-[(2S)-2-(hydroxymethyl)azetidin-1-yl]ethanone
SMILESO=C(C[C@H]1CN[C@@H](c2c(O)ccc(Cl)c2Cl)C1)N1CC[C@H]1CO
InChIInChI=1S/C16H20Cl2N2O3/c17-11-1-2-13(22)15(16(11)18)12-5-9(7-19-12)6-14(23)20-4-3-10(20)8-21/h1-2,9-10,12,19,21-22H,3-8H2/t9-,10-,12+/m0/s1
InChIKeyWKEHBUKOBBXULP-JBLDHEPKSA-N
XLogP2.33
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.25
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-1-[(2S)-2-(hydroxymethyl)azetidin-1-yl]ethanone?
The IUPAC name of 2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-1-[(2S)-2-(hydroxymethyl)azetidin-1-yl]ethanone (CID 165397580) is 2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-1-[(2S)-2-(hydroxymethyl)azetidin-1-yl]ethanone.
What is the SMILES notation for 2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-1-[(2S)-2-(hydroxymethyl)azetidin-1-yl]ethanone?
The canonical SMILES for 2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-1-[(2S)-2-(hydroxymethyl)azetidin-1-yl]ethanone is O=C(C[C@H]1CN[C@@H](c2c(O)ccc(Cl)c2Cl)C1)N1CC[C@H]1CO.
What is the InChIKey of 2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-1-[(2S)-2-(hydroxymethyl)azetidin-1-yl]ethanone?
The InChIKey is WKEHBUKOBBXULP-JBLDHEPKSA-N. The full InChI is InChI=1S/C16H20Cl2N2O3/c17-11-1-2-13(22)15(16(11)18)12-5-9(7-19-12)6-14(23)20-4-3-10(20)8-21/h1-2,9-10,12,19,21-22H,3-8H2/t9-,10-,12+/m0/s1.
What are the key properties of 2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-1-[(2S)-2-(hydroxymethyl)azetidin-1-yl]ethanone?
2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-1-[(2S)-2-(hydroxymethyl)azetidin-1-yl]ethanone has a molecular weight of 359.25 g/mol, XLogP of 2.33, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-1-[(2S)-2-(hydroxymethyl)azetidin-1-yl]ethanone is sourced from PubChem (CID 165397580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).