(3S)-1-[(1R,2R)-2-[2-[3,4-bis(trideuterio(113C)methoxy)phenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol

C20H31NO4 — CID 76974269

IUPAC(3S)-1-[(1R,2R)-2-[2-[3,4-bis(trideuterio(113C)methoxy)phenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol
SMILES[2H][13C]([2H])([2H])Oc1ccc(CCO[C@@H]2CCCC[C@H]2N2CC[C@H](O)C2)cc1O[13C]([2H])([2H])[2H]
InChIInChI=1S/C20H31NO4/c1-23-19-8-7-15(13-20(19)24-2)10-12-25-18-6-4-3-5-17(18)21-11-9-16(22)14-21/h7-8,13,16-18,22H,3-6,9-12,14H2,1-2H3/t16-,17+,18+/m0/s1/i1+1D3,2+1D3
InChIKeyVBHQKCBVWWUUKN-GQOPDTJNSA-N
MW357.49 g/mol
LogP2.64
Rot. Bonds9

About (3S)-1-[(1R,2R)-2-[2-[3,4-bis(trideuterio(113C)methoxy)phenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol

(3S)-1-[(1R,2R)-2-[2-[3,4-bis(trideuterio(113C)methoxy)phenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol (PubChem CID 76974269) has the molecular formula C20H31NO4 and a molecular weight of 357.49 g/mol. Its IUPAC name is (3S)-1-[(1R,2R)-2-[2-[3,4-bis(trideuterio(113C)methoxy)phenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[(1R,2R)-2-[2-[3,4-bis(trideuterio(113C)methoxy)phenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol
PubChem CID76974269
Molecular FormulaC20H31NO4
Molecular Weight357.49 g/mol
Exact Mass357.27
IUPAC Name(3S)-1-[(1R,2R)-2-[2-[3,4-bis(trideuterio(113C)methoxy)phenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol
SMILES[2H][13C]([2H])([2H])Oc1ccc(CCO[C@@H]2CCCC[C@H]2N2CC[C@H](O)C2)cc1O[13C]([2H])([2H])[2H]
InChIInChI=1S/C20H31NO4/c1-23-19-8-7-15(13-20(19)24-2)10-12-25-18-6-4-3-5-17(18)21-11-9-16(22)14-21/h7-8,13,16-18,22H,3-6,9-12,14H2,1-2H3/t16-,17+,18+/m0/s1/i1+1D3,2+1D3
InChIKeyVBHQKCBVWWUUKN-GQOPDTJNSA-N
XLogP2.64
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.49
LogP ≤ 52.64
H-Bond Donors ≤ 51
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-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol;hydrochloride
CID 11773573
(3R)-1-[(1S,2S)-2-[2-(3-methoxy-4-methylphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol
CID 58637355
(3R)-1-[2-[2-[4-(2-aminoethoxy)-3-methoxyphenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol
CID 59432629
(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]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
1-[(1R,2R)-2-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methoxyphenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol;dihydrochloride
CID 66992249
[1-[2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] acetate
CID 66877779
CID 157461920
CID 157461920

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(1R,2R)-2-[2-[3,4-bis(trideuterio(113C)methoxy)phenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[(1R,2R)-2-[2-[3,4-bis(trideuterio(113C)methoxy)phenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol (CID 76974269) is (3S)-1-[(1R,2R)-2-[2-[3,4-bis(trideuterio(113C)methoxy)phenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[(1R,2R)-2-[2-[3,4-bis(trideuterio(113C)methoxy)phenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[(1R,2R)-2-[2-[3,4-bis(trideuterio(113C)methoxy)phenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol is [2H][13C]([2H])([2H])Oc1ccc(CCO[C@@H]2CCCC[C@H]2N2CC[C@H](O)C2)cc1O[13C]([2H])([2H])[2H].
What is the InChIKey of (3S)-1-[(1R,2R)-2-[2-[3,4-bis(trideuterio(113C)methoxy)phenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol?
The InChIKey is VBHQKCBVWWUUKN-GQOPDTJNSA-N. The full InChI is InChI=1S/C20H31NO4/c1-23-19-8-7-15(13-20(19)24-2)10-12-25-18-6-4-3-5-17(18)21-11-9-16(22)14-21/h7-8,13,16-18,22H,3-6,9-12,14H2,1-2H3/t16-,17+,18+/m0/s1/i1+1D3,2+1D3.
What are the key properties of (3S)-1-[(1R,2R)-2-[2-[3,4-bis(trideuterio(113C)methoxy)phenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol?
(3S)-1-[(1R,2R)-2-[2-[3,4-bis(trideuterio(113C)methoxy)phenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol has a molecular weight of 357.49 g/mol, XLogP of 2.64, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(1R,2R)-2-[2-[3,4-bis(trideuterio(113C)methoxy)phenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol is sourced from PubChem (CID 76974269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).