1-[(3R)-4-[3-[(3-ethyloxetan-3-yl)methoxy]-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-hydroxyethanone

C22H33NO6 — CID 174453115

IUPAC1-[(3R)-4-[3-[(3-ethyloxetan-3-yl)methoxy]-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-hydroxyethanone
SMILESCCC1(COc2cc(C3CN(C(=O)CO)C[C@]3(C)C(C)O)ccc2OC)COC1
InChIInChI=1S/C22H33NO6/c1-5-22(12-28-13-22)14-29-19-8-16(6-7-18(19)27-4)17-9-23(20(26)10-24)11-21(17,3)15(2)25/h6-8,15,17,24-25H,5,9-14H2,1-4H3/t15?,17?,21-/m1/s1
InChIKeyVMBLGQYGCPMAKO-AEJJIKPWSA-N
MW407.51 g/mol
LogP1.81
Rot. Bonds8

About 1-[(3R)-4-[3-[(3-ethyloxetan-3-yl)methoxy]-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-hydroxyethanone

1-[(3R)-4-[3-[(3-ethyloxetan-3-yl)methoxy]-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-hydroxyethanone (PubChem CID 174453115) has the molecular formula C22H33NO6 and a molecular weight of 407.51 g/mol. Its IUPAC name is 1-[(3R)-4-[3-[(3-ethyloxetan-3-yl)methoxy]-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[(3R)-4-[3-[(3-ethyloxetan-3-yl)methoxy]-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-hydroxyethanone
PubChem CID174453115
Molecular FormulaC22H33NO6
Molecular Weight407.51 g/mol
Exact Mass407.23
IUPAC Name1-[(3R)-4-[3-[(3-ethyloxetan-3-yl)methoxy]-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-hydroxyethanone
SMILESCCC1(COc2cc(C3CN(C(=O)CO)C[C@]3(C)C(C)O)ccc2OC)COC1
InChIInChI=1S/C22H33NO6/c1-5-22(12-28-13-22)14-29-19-8-16(6-7-18(19)27-4)17-9-23(20(26)10-24)11-21(17,3)15(2)25/h6-8,15,17,24-25H,5,9-14H2,1-4H3/t15?,17?,21-/m1/s1
InChIKeyVMBLGQYGCPMAKO-AEJJIKPWSA-N
XLogP1.81
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-4-[3-[(3-ethyloxetan-3-yl)methoxy]-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[(3R)-4-[3-[(3-ethyloxetan-3-yl)methoxy]-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-hydroxyethanone (CID 174453115) is 1-[(3R)-4-[3-[(3-ethyloxetan-3-yl)methoxy]-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[(3R)-4-[3-[(3-ethyloxetan-3-yl)methoxy]-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[(3R)-4-[3-[(3-ethyloxetan-3-yl)methoxy]-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-hydroxyethanone is CCC1(COc2cc(C3CN(C(=O)CO)C[C@]3(C)C(C)O)ccc2OC)COC1.
What is the InChIKey of 1-[(3R)-4-[3-[(3-ethyloxetan-3-yl)methoxy]-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-hydroxyethanone?
The InChIKey is VMBLGQYGCPMAKO-AEJJIKPWSA-N. The full InChI is InChI=1S/C22H33NO6/c1-5-22(12-28-13-22)14-29-19-8-16(6-7-18(19)27-4)17-9-23(20(26)10-24)11-21(17,3)15(2)25/h6-8,15,17,24-25H,5,9-14H2,1-4H3/t15?,17?,21-/m1/s1.
What are the key properties of 1-[(3R)-4-[3-[(3-ethyloxetan-3-yl)methoxy]-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-hydroxyethanone?
1-[(3R)-4-[3-[(3-ethyloxetan-3-yl)methoxy]-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-hydroxyethanone has a molecular weight of 407.51 g/mol, XLogP of 1.81, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-4-[3-[(3-ethyloxetan-3-yl)methoxy]-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 174453115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).