(3S,4R)-1-[(2-chloro-3-hydroxyphenyl)methyl]-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-4-ol

C17H26ClNO4 — CID 162638108

IUPAC(3S,4R)-1-[(2-chloro-3-hydroxyphenyl)methyl]-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-4-ol
SMILESCOCCC[C@@]1(CO)CN(Cc2cccc(O)c2Cl)CC[C@H]1O
InChIInChI=1S/C17H26ClNO4/c1-23-9-3-7-17(12-20)11-19(8-6-15(17)22)10-13-4-2-5-14(21)16(13)18/h2,4-5,15,20-22H,3,6-12H2,1H3/t15-,17+/m1/s1
InChIKeyCPFCMZAXUIWAOM-WBVHZDCISA-N
MW343.85 g/mol
LogP2.02
Rot. Bonds7

About (3S,4R)-1-[(2-chloro-3-hydroxyphenyl)methyl]-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-4-ol

(3S,4R)-1-[(2-chloro-3-hydroxyphenyl)methyl]-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-4-ol (PubChem CID 162638108) has the molecular formula C17H26ClNO4 and a molecular weight of 343.85 g/mol. Its IUPAC name is (3S,4R)-1-[(2-chloro-3-hydroxyphenyl)methyl]-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-4-ol.

Molecular Properties

Compound Name(3S,4R)-1-[(2-chloro-3-hydroxyphenyl)methyl]-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-4-ol
PubChem CID162638108
Molecular FormulaC17H26ClNO4
Molecular Weight343.85 g/mol
Exact Mass343.16
IUPAC Name(3S,4R)-1-[(2-chloro-3-hydroxyphenyl)methyl]-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-4-ol
SMILESCOCCC[C@@]1(CO)CN(Cc2cccc(O)c2Cl)CC[C@H]1O
InChIInChI=1S/C17H26ClNO4/c1-23-9-3-7-17(12-20)11-19(8-6-15(17)22)10-13-4-2-5-14(21)16(13)18/h2,4-5,15,20-22H,3,6-12H2,1H3/t15-,17+/m1/s1
InChIKeyCPFCMZAXUIWAOM-WBVHZDCISA-N
XLogP2.02
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.85
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(2-chloro-3-hydroxyphenyl)methyl]-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-4-ol?
The IUPAC name of (3S,4R)-1-[(2-chloro-3-hydroxyphenyl)methyl]-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-4-ol (CID 162638108) is (3S,4R)-1-[(2-chloro-3-hydroxyphenyl)methyl]-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-4-ol.
What is the SMILES notation for (3S,4R)-1-[(2-chloro-3-hydroxyphenyl)methyl]-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-4-ol?
The canonical SMILES for (3S,4R)-1-[(2-chloro-3-hydroxyphenyl)methyl]-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-4-ol is COCCC[C@@]1(CO)CN(Cc2cccc(O)c2Cl)CC[C@H]1O.
What is the InChIKey of (3S,4R)-1-[(2-chloro-3-hydroxyphenyl)methyl]-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-4-ol?
The InChIKey is CPFCMZAXUIWAOM-WBVHZDCISA-N. The full InChI is InChI=1S/C17H26ClNO4/c1-23-9-3-7-17(12-20)11-19(8-6-15(17)22)10-13-4-2-5-14(21)16(13)18/h2,4-5,15,20-22H,3,6-12H2,1H3/t15-,17+/m1/s1.
What are the key properties of (3S,4R)-1-[(2-chloro-3-hydroxyphenyl)methyl]-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-4-ol?
(3S,4R)-1-[(2-chloro-3-hydroxyphenyl)methyl]-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-4-ol has a molecular weight of 343.85 g/mol, XLogP of 2.02, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(2-chloro-3-hydroxyphenyl)methyl]-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-4-ol is sourced from PubChem (CID 162638108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).