2,2,3,4,4,5,5-heptadeuterio-1-[(1R,2R)-2-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol

C19H29NO4 — CID 46831602

IUPAC2,2,3,4,4,5,5-heptadeuterio-1-[(1R,2R)-2-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol
SMILES[2H]C1([2H])N([C@@H]2CCCC[C@H]2OCCc2ccc(OC)c(O)c2)C([2H])([2H])C([2H])(O)C1([2H])[2H]
InChIInChI=1S/C19H29NO4/c1-23-19-7-6-14(12-17(19)22)9-11-24-18-5-3-2-4-16(18)20-10-8-15(21)13-20/h6-7,12,15-16,18,21-22H,2-5,8-11,13H2,1H3/t15?,16-,18-/m1/s1/i8D2,10D2,13D2,15D
InChIKeyQQQCKDZSXFRYBN-JZMGPCHRSA-N
MW342.49 g/mol
LogP2.34
Rot. Bonds6

About 2,2,3,4,4,5,5-heptadeuterio-1-[(1R,2R)-2-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol

2,2,3,4,4,5,5-heptadeuterio-1-[(1R,2R)-2-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol (PubChem CID 46831602) has the molecular formula C19H29NO4 and a molecular weight of 342.49 g/mol. Its IUPAC name is 2,2,3,4,4,5,5-heptadeuterio-1-[(1R,2R)-2-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name2,2,3,4,4,5,5-heptadeuterio-1-[(1R,2R)-2-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol
PubChem CID46831602
Molecular FormulaC19H29NO4
Molecular Weight342.49 g/mol
Exact Mass342.25
IUPAC Name2,2,3,4,4,5,5-heptadeuterio-1-[(1R,2R)-2-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol
SMILES[2H]C1([2H])N([C@@H]2CCCC[C@H]2OCCc2ccc(OC)c(O)c2)C([2H])([2H])C([2H])(O)C1([2H])[2H]
InChIInChI=1S/C19H29NO4/c1-23-19-7-6-14(12-17(19)22)9-11-24-18-5-3-2-4-16(18)20-10-8-15(21)13-20/h6-7,12,15-16,18,21-22H,2-5,8-11,13H2,1H3/t15?,16-,18-/m1/s1/i8D2,10D2,13D2,15D
InChIKeyQQQCKDZSXFRYBN-JZMGPCHRSA-N
XLogP2.34
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-deuterio-1-[(1R,2R)-2-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol
CID 59264936
1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidine
CID 16735227
(3R)-1-[(1R,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol
CID 11268116
(3R)-1-[(1R,2S)-2-[2-[3,4-di((113C)methoxy)phenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol
CID 11639643
1-[(1R,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol
CID 59679744
1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]-2,5-dihydropyrrol-3-ol
CID 143139701
(3R)-1-[(1S,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol;hydrochloride
CID 11773573
(3R)-1-[(1S,2S)-2-[2-(4-methoxy-3-methylphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol;sulfane;hydrochloride
CID 169425207
1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]piperazine
CID 16737718
(3R)-1-[(1S,2S)-2-[2-(3-methoxy-4-methylphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol
CID 58637355
(3S)-1-[(1R,2R)-2-[2-[3,4-bis(trideuterio(113C)methoxy)phenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol
CID 76974269
[(1S,2R)-2-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]cyclohexyl] 4-methylbenzenesulfonate
CID 87415266

Frequently Asked Questions

What is the IUPAC name of 2,2,3,4,4,5,5-heptadeuterio-1-[(1R,2R)-2-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol?
The IUPAC name of 2,2,3,4,4,5,5-heptadeuterio-1-[(1R,2R)-2-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol (CID 46831602) is 2,2,3,4,4,5,5-heptadeuterio-1-[(1R,2R)-2-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol.
What is the SMILES notation for 2,2,3,4,4,5,5-heptadeuterio-1-[(1R,2R)-2-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol?
The canonical SMILES for 2,2,3,4,4,5,5-heptadeuterio-1-[(1R,2R)-2-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol is [2H]C1([2H])N([C@@H]2CCCC[C@H]2OCCc2ccc(OC)c(O)c2)C([2H])([2H])C([2H])(O)C1([2H])[2H].
What is the InChIKey of 2,2,3,4,4,5,5-heptadeuterio-1-[(1R,2R)-2-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol?
The InChIKey is QQQCKDZSXFRYBN-JZMGPCHRSA-N. The full InChI is InChI=1S/C19H29NO4/c1-23-19-7-6-14(12-17(19)22)9-11-24-18-5-3-2-4-16(18)20-10-8-15(21)13-20/h6-7,12,15-16,18,21-22H,2-5,8-11,13H2,1H3/t15?,16-,18-/m1/s1/i8D2,10D2,13D2,15D.
What are the key properties of 2,2,3,4,4,5,5-heptadeuterio-1-[(1R,2R)-2-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol?
2,2,3,4,4,5,5-heptadeuterio-1-[(1R,2R)-2-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol has a molecular weight of 342.49 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,4,4,5,5-heptadeuterio-1-[(1R,2R)-2-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol is sourced from PubChem (CID 46831602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).