(3R)-1-[(1S,2S)-2-[2-(4-methoxy-3-methylphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol;sulfane;hydrochloride

C20H36ClNO3S2 — CID 169425207

IUPAC(3R)-1-[(1S,2S)-2-[2-(4-methoxy-3-methylphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol;sulfane;hydrochloride
SMILESCOc1ccc(CCO[C@H]2CCCC[C@@H]2N2CC[C@@H](O)C2)cc1C.Cl.S.S
InChIInChI=1S/C20H31NO3.ClH.2H2S/c1-15-13-16(7-8-19(15)23-2)10-12-24-20-6-4-3-5-18(20)21-11-9-17(22)14-21;;;/h7-8,13,17-18,20,22H,3-6,9-12,14H2,1-2H3;1H;2*1H2/t17-,18+,20+;;;/m1.../s1
InChIKeyOWVLEIAZCDSUQR-OYVJSJPGSA-N
MW438.10 g/mol
LogP3.59
Rot. Bonds6

About (3R)-1-[(1S,2S)-2-[2-(4-methoxy-3-methylphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol;sulfane;hydrochloride

(3R)-1-[(1S,2S)-2-[2-(4-methoxy-3-methylphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol;sulfane;hydrochloride (PubChem CID 169425207) has the molecular formula C20H36ClNO3S2 and a molecular weight of 438.10 g/mol. Its IUPAC name is (3R)-1-[(1S,2S)-2-[2-(4-methoxy-3-methylphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol;sulfane;hydrochloride.

Molecular Properties

Compound Name(3R)-1-[(1S,2S)-2-[2-(4-methoxy-3-methylphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol;sulfane;hydrochloride
PubChem CID169425207
Molecular FormulaC20H36ClNO3S2
Molecular Weight438.10 g/mol
Exact Mass437.18
IUPAC Name(3R)-1-[(1S,2S)-2-[2-(4-methoxy-3-methylphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol;sulfane;hydrochloride
SMILESCOc1ccc(CCO[C@H]2CCCC[C@@H]2N2CC[C@@H](O)C2)cc1C.Cl.S.S
InChIInChI=1S/C20H31NO3.ClH.2H2S/c1-15-13-16(7-8-19(15)23-2)10-12-24-20-6-4-3-5-18(20)21-11-9-17(22)14-21;;;/h7-8,13,17-18,20,22H,3-6,9-12,14H2,1-2H3;1H;2*1H2/t17-,18+,20+;;;/m1.../s1
InChIKeyOWVLEIAZCDSUQR-OYVJSJPGSA-N
XLogP3.59
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.10
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-1-[(1S,2S)-2-[2-(4-methoxy-3-methylphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol;sulfane;hydrochloride with MolForge

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Related Compounds

(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
(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-[2-[2-[4-(2-aminoethoxy)-3-methoxyphenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol
CID 59432629
(3S)-1-[(1R,2R)-2-[2-[3,4-bis(trideuterio(113C)methoxy)phenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol
CID 76974269
1-[(1R,2R)-2-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methoxyphenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol;dihydrochloride
CID 66992249
CID 157461920
CID 157461920
1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidine
CID 16735227
bis((3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol);2-(2-piperidin-1-ylacetyl)oxyacetic acid
CID 91052906
(3R)-3-deuterio-1-[(1R,2R)-2-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol
CID 59264936

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(1S,2S)-2-[2-(4-methoxy-3-methylphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol;sulfane;hydrochloride?
The IUPAC name of (3R)-1-[(1S,2S)-2-[2-(4-methoxy-3-methylphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol;sulfane;hydrochloride (CID 169425207) is (3R)-1-[(1S,2S)-2-[2-(4-methoxy-3-methylphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol;sulfane;hydrochloride.
What is the SMILES notation for (3R)-1-[(1S,2S)-2-[2-(4-methoxy-3-methylphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol;sulfane;hydrochloride?
The canonical SMILES for (3R)-1-[(1S,2S)-2-[2-(4-methoxy-3-methylphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol;sulfane;hydrochloride is COc1ccc(CCO[C@H]2CCCC[C@@H]2N2CC[C@@H](O)C2)cc1C.Cl.S.S.
What is the InChIKey of (3R)-1-[(1S,2S)-2-[2-(4-methoxy-3-methylphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol;sulfane;hydrochloride?
The InChIKey is OWVLEIAZCDSUQR-OYVJSJPGSA-N. The full InChI is InChI=1S/C20H31NO3.ClH.2H2S/c1-15-13-16(7-8-19(15)23-2)10-12-24-20-6-4-3-5-18(20)21-11-9-17(22)14-21;;;/h7-8,13,17-18,20,22H,3-6,9-12,14H2,1-2H3;1H;2*1H2/t17-,18+,20+;;;/m1.../s1.
What are the key properties of (3R)-1-[(1S,2S)-2-[2-(4-methoxy-3-methylphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol;sulfane;hydrochloride?
(3R)-1-[(1S,2S)-2-[2-(4-methoxy-3-methylphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol;sulfane;hydrochloride has a molecular weight of 438.10 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(1S,2S)-2-[2-(4-methoxy-3-methylphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol;sulfane;hydrochloride is sourced from PubChem (CID 169425207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).