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

C19H29NO4 — CID 59264936

IUPAC(3R)-3-deuterio-1-[(1R,2R)-2-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol
SMILES[2H][C@@]1(O)CCN([C@@H]2CCCC[C@H]2OCCc2ccc(O)c(OC)c2)C1
InChIInChI=1S/C19H29NO4/c1-23-19-12-14(6-7-17(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/i15D
InChIKeyANQZQLSNRKGUGD-JWCJHMGOSA-N
MW336.45 g/mol
LogP2.34
Rot. Bonds6

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

(3R)-3-deuterio-1-[(1R,2R)-2-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol (PubChem CID 59264936) has the molecular formula C19H29NO4 and a molecular weight of 336.45 g/mol. Its IUPAC name is (3R)-3-deuterio-1-[(1R,2R)-2-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-3-deuterio-1-[(1R,2R)-2-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol
PubChem CID59264936
Molecular FormulaC19H29NO4
Molecular Weight336.45 g/mol
Exact Mass336.22
IUPAC Name(3R)-3-deuterio-1-[(1R,2R)-2-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol
SMILES[2H][C@@]1(O)CCN([C@@H]2CCCC[C@H]2OCCc2ccc(O)c(OC)c2)C1
InChIInChI=1S/C19H29NO4/c1-23-19-12-14(6-7-17(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/i15D
InChIKeyANQZQLSNRKGUGD-JWCJHMGOSA-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 ≤ 500336.45
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(3R)-1-[(1S,2S)-2-[2-(3-methoxy-4-methylphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol
CID 58637355
(3R)-1-[(1S,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol;hydrochloride
CID 11773573
(3S)-1-[(1R,2R)-2-[2-[3,4-bis(trideuterio(113C)methoxy)phenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol
CID 76974269
(3R)-1-[(1S,2S)-2-[2-(4-methoxy-3-methylphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol;sulfane;hydrochloride
CID 169425207
2,2,3,4,4,5,5-heptadeuterio-1-[(1R,2R)-2-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol
CID 46831602
1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidine
CID 16735227
(3R)-1-[2-[2-[4-(2-aminoethoxy)-3-methoxyphenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol
CID 59432629
[1-[2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] acetate
CID 66877779
(3R)-1-[(1S,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]-3-phenylmethoxypyrrolidine
CID 58637354

Frequently Asked Questions

What is the IUPAC name of (3R)-3-deuterio-1-[(1R,2R)-2-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol?
The IUPAC name of (3R)-3-deuterio-1-[(1R,2R)-2-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol (CID 59264936) is (3R)-3-deuterio-1-[(1R,2R)-2-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-3-deuterio-1-[(1R,2R)-2-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-3-deuterio-1-[(1R,2R)-2-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol is [2H][C@@]1(O)CCN([C@@H]2CCCC[C@H]2OCCc2ccc(O)c(OC)c2)C1.
What is the InChIKey of (3R)-3-deuterio-1-[(1R,2R)-2-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol?
The InChIKey is ANQZQLSNRKGUGD-JWCJHMGOSA-N. The full InChI is InChI=1S/C19H29NO4/c1-23-19-12-14(6-7-17(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/i15D.
What are the key properties of (3R)-3-deuterio-1-[(1R,2R)-2-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol?
(3R)-3-deuterio-1-[(1R,2R)-2-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol has a molecular weight of 336.45 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 (3R)-3-deuterio-1-[(1R,2R)-2-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol is sourced from PubChem (CID 59264936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).