(3S,4S)-1-[(2-chloro-3-hydroxyphenyl)methyl]-4-phenylpiperidine-3,4-diol

C18H20ClNO3 — CID 163311443

IUPAC(3S,4S)-1-[(2-chloro-3-hydroxyphenyl)methyl]-4-phenylpiperidine-3,4-diol
SMILESOc1cccc(CN2CC[C@](O)(c3ccccc3)[C@@H](O)C2)c1Cl
InChIInChI=1S/C18H20ClNO3/c19-17-13(5-4-8-15(17)21)11-20-10-9-18(23,16(22)12-20)14-6-2-1-3-7-14/h1-8,16,21-23H,9-12H2/t16-,18-/m0/s1
InChIKeyXRZOXRYDTLJZLT-WMZOPIPTSA-N
MW333.81 g/mol
LogP2.50
Rot. Bonds3

About (3S,4S)-1-[(2-chloro-3-hydroxyphenyl)methyl]-4-phenylpiperidine-3,4-diol

(3S,4S)-1-[(2-chloro-3-hydroxyphenyl)methyl]-4-phenylpiperidine-3,4-diol (PubChem CID 163311443) has the molecular formula C18H20ClNO3 and a molecular weight of 333.81 g/mol. Its IUPAC name is (3S,4S)-1-[(2-chloro-3-hydroxyphenyl)methyl]-4-phenylpiperidine-3,4-diol.

Molecular Properties

Compound Name(3S,4S)-1-[(2-chloro-3-hydroxyphenyl)methyl]-4-phenylpiperidine-3,4-diol
PubChem CID163311443
Molecular FormulaC18H20ClNO3
Molecular Weight333.81 g/mol
Exact Mass333.11
IUPAC Name(3S,4S)-1-[(2-chloro-3-hydroxyphenyl)methyl]-4-phenylpiperidine-3,4-diol
SMILESOc1cccc(CN2CC[C@](O)(c3ccccc3)[C@@H](O)C2)c1Cl
InChIInChI=1S/C18H20ClNO3/c19-17-13(5-4-8-15(17)21)11-20-10-9-18(23,16(22)12-20)14-6-2-1-3-7-14/h1-8,16,21-23H,9-12H2/t16-,18-/m0/s1
InChIKeyXRZOXRYDTLJZLT-WMZOPIPTSA-N
XLogP2.50
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.81
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(2-chloro-3-hydroxyphenyl)methyl]-4-phenylpiperidine-3,4-diol?
The IUPAC name of (3S,4S)-1-[(2-chloro-3-hydroxyphenyl)methyl]-4-phenylpiperidine-3,4-diol (CID 163311443) is (3S,4S)-1-[(2-chloro-3-hydroxyphenyl)methyl]-4-phenylpiperidine-3,4-diol.
What is the SMILES notation for (3S,4S)-1-[(2-chloro-3-hydroxyphenyl)methyl]-4-phenylpiperidine-3,4-diol?
The canonical SMILES for (3S,4S)-1-[(2-chloro-3-hydroxyphenyl)methyl]-4-phenylpiperidine-3,4-diol is Oc1cccc(CN2CC[C@](O)(c3ccccc3)[C@@H](O)C2)c1Cl.
What is the InChIKey of (3S,4S)-1-[(2-chloro-3-hydroxyphenyl)methyl]-4-phenylpiperidine-3,4-diol?
The InChIKey is XRZOXRYDTLJZLT-WMZOPIPTSA-N. The full InChI is InChI=1S/C18H20ClNO3/c19-17-13(5-4-8-15(17)21)11-20-10-9-18(23,16(22)12-20)14-6-2-1-3-7-14/h1-8,16,21-23H,9-12H2/t16-,18-/m0/s1.
What are the key properties of (3S,4S)-1-[(2-chloro-3-hydroxyphenyl)methyl]-4-phenylpiperidine-3,4-diol?
(3S,4S)-1-[(2-chloro-3-hydroxyphenyl)methyl]-4-phenylpiperidine-3,4-diol has a molecular weight of 333.81 g/mol, XLogP of 2.50, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(2-chloro-3-hydroxyphenyl)methyl]-4-phenylpiperidine-3,4-diol is sourced from PubChem (CID 163311443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).