2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-N-[(2S)-2-hydroxypropyl]acetamide

C15H20Cl2N2O3 — CID 165397565

IUPAC2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-N-[(2S)-2-hydroxypropyl]acetamide
SMILESC[C@H](O)CNC(=O)C[C@H]1CN[C@@H](c2c(O)ccc(Cl)c2Cl)C1
InChIInChI=1S/C15H20Cl2N2O3/c1-8(20)6-19-13(22)5-9-4-11(18-7-9)14-12(21)3-2-10(16)15(14)17/h2-3,8-9,11,18,20-21H,4-7H2,1H3,(H,19,22)/t8-,9-,11+/m0/s1
InChIKeyCLZFROFREOIGJD-ATZCPNFKSA-N
MW347.24 g/mol
LogP2.24
Rot. Bonds5

About 2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-N-[(2S)-2-hydroxypropyl]acetamide

2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-N-[(2S)-2-hydroxypropyl]acetamide (PubChem CID 165397565) has the molecular formula C15H20Cl2N2O3 and a molecular weight of 347.24 g/mol. Its IUPAC name is 2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-N-[(2S)-2-hydroxypropyl]acetamide.

Molecular Properties

Compound Name2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-N-[(2S)-2-hydroxypropyl]acetamide
PubChem CID165397565
Molecular FormulaC15H20Cl2N2O3
Molecular Weight347.24 g/mol
Exact Mass346.09
IUPAC Name2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-N-[(2S)-2-hydroxypropyl]acetamide
SMILESC[C@H](O)CNC(=O)C[C@H]1CN[C@@H](c2c(O)ccc(Cl)c2Cl)C1
InChIInChI=1S/C15H20Cl2N2O3/c1-8(20)6-19-13(22)5-9-4-11(18-7-9)14-12(21)3-2-10(16)15(14)17/h2-3,8-9,11,18,20-21H,4-7H2,1H3,(H,19,22)/t8-,9-,11+/m0/s1
InChIKeyCLZFROFREOIGJD-ATZCPNFKSA-N
XLogP2.24
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.24
LogP ≤ 52.24
H-Bond Donors ≤ 54
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]-N-[(2S)-2-hydroxypropyl]acetamide?
The IUPAC name of 2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-N-[(2S)-2-hydroxypropyl]acetamide (CID 165397565) is 2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-N-[(2S)-2-hydroxypropyl]acetamide.
What is the SMILES notation for 2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-N-[(2S)-2-hydroxypropyl]acetamide?
The canonical SMILES for 2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-N-[(2S)-2-hydroxypropyl]acetamide is C[C@H](O)CNC(=O)C[C@H]1CN[C@@H](c2c(O)ccc(Cl)c2Cl)C1.
What is the InChIKey of 2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-N-[(2S)-2-hydroxypropyl]acetamide?
The InChIKey is CLZFROFREOIGJD-ATZCPNFKSA-N. The full InChI is InChI=1S/C15H20Cl2N2O3/c1-8(20)6-19-13(22)5-9-4-11(18-7-9)14-12(21)3-2-10(16)15(14)17/h2-3,8-9,11,18,20-21H,4-7H2,1H3,(H,19,22)/t8-,9-,11+/m0/s1.
What are the key properties of 2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-N-[(2S)-2-hydroxypropyl]acetamide?
2-[(3S,5R)-5-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-3-yl]-N-[(2S)-2-hydroxypropyl]acetamide has a molecular weight of 347.24 g/mol, XLogP of 2.24, 5 rotatable bonds, 4 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]-N-[(2S)-2-hydroxypropyl]acetamide is sourced from PubChem (CID 165397565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).