(1S,2R)-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-1-hydroxy-8-(oxan-4-yloxy)-1-(4-phenylmethoxyphenyl)octan-4-one;methane

C32H46FNO5 — CID 161199122

IUPAC(1S,2R)-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-1-hydroxy-8-(oxan-4-yloxy)-1-(4-phenylmethoxyphenyl)octan-4-one;methane
SMILESC.O=C(CCCCOC1CCOCC1)C[C@H](CN1CC[C@@H](F)C1)[C@H](O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C31H42FNO5.CH4/c32-27-13-16-33(22-27)21-26(20-28(34)8-4-5-17-37-30-14-18-36-19-15-30)31(35)25-9-11-29(12-10-25)38-23-24-6-2-1-3-7-24;/h1-3,6-7,9-12,26-27,30-31,35H,4-5,8,13-23H2;1H4/t26-,27-,31-;/m1./s1
InChIKeyUUSYOBVXADFVFH-FHVDVPRGSA-N
MW543.72 g/mol
LogP5.92
Rot. Bonds15

About (1S,2R)-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-1-hydroxy-8-(oxan-4-yloxy)-1-(4-phenylmethoxyphenyl)octan-4-one;methane

(1S,2R)-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-1-hydroxy-8-(oxan-4-yloxy)-1-(4-phenylmethoxyphenyl)octan-4-one;methane (PubChem CID 161199122) has the molecular formula C32H46FNO5 and a molecular weight of 543.72 g/mol. Its IUPAC name is (1S,2R)-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-1-hydroxy-8-(oxan-4-yloxy)-1-(4-phenylmethoxyphenyl)octan-4-one;methane.

Molecular Properties

Compound Name(1S,2R)-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-1-hydroxy-8-(oxan-4-yloxy)-1-(4-phenylmethoxyphenyl)octan-4-one;methane
PubChem CID161199122
Molecular FormulaC32H46FNO5
Molecular Weight543.72 g/mol
Exact Mass543.34
IUPAC Name(1S,2R)-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-1-hydroxy-8-(oxan-4-yloxy)-1-(4-phenylmethoxyphenyl)octan-4-one;methane
SMILESC.O=C(CCCCOC1CCOCC1)C[C@H](CN1CC[C@@H](F)C1)[C@H](O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C31H42FNO5.CH4/c32-27-13-16-33(22-27)21-26(20-28(34)8-4-5-17-37-30-14-18-36-19-15-30)31(35)25-9-11-29(12-10-25)38-23-24-6-2-1-3-7-24;/h1-3,6-7,9-12,26-27,30-31,35H,4-5,8,13-23H2;1H4/t26-,27-,31-;/m1./s1
InChIKeyUUSYOBVXADFVFH-FHVDVPRGSA-N
XLogP5.92
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.72
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (1S,2R)-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-1-hydroxy-8-(oxan-4-yloxy)-1-(4-phenylmethoxyphenyl)octan-4-one;methane with MolForge

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Related Compounds

(1S,2R)-9-cyclohexylsulfonyl-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-1-hydroxy-1-(4-phenylmethoxyphenyl)nonan-4-one
CID 58336082
1-(3-fluoropyrrolidin-1-yl)-N-methyl-3-(4-phenylmethoxyphenyl)propan-2-amine
CID 129294850
4-O-benzyl 1-O-[2-(oxan-4-yloxy)ethyl] piperazine-1,4-dicarboxylate
CID 58495785
8-(4-phenylmethoxyphenoxy)octanoic acid
CID 67165389
7-(4-phenylmethoxyphenoxy)heptanoic acid
CID 66930866
1-(2-cyclopentyloxyethoxy)-4-phenylmethoxybenzene
CID 13187522
5-(4-phenylmethoxyphenoxy)pentanoic acid
CID 11695119
3-[3-(oxan-4-yloxy)propoxy]benzoic acid
CID 63073125
3-[3-(4-phenylmethoxyphenyl)propoxy]oxane
CID 57004951
3-[4-[[4-[(4-phenylmethoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methyl]phenyl]methoxy]phenyl]propanoic acid
CID 134130823
4-phenylmethoxyoxane
CID 66554133
(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-2-[[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]undecan-4-one
CID 58335988

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-1-hydroxy-8-(oxan-4-yloxy)-1-(4-phenylmethoxyphenyl)octan-4-one;methane?
The IUPAC name of (1S,2R)-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-1-hydroxy-8-(oxan-4-yloxy)-1-(4-phenylmethoxyphenyl)octan-4-one;methane (CID 161199122) is (1S,2R)-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-1-hydroxy-8-(oxan-4-yloxy)-1-(4-phenylmethoxyphenyl)octan-4-one;methane.
What is the SMILES notation for (1S,2R)-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-1-hydroxy-8-(oxan-4-yloxy)-1-(4-phenylmethoxyphenyl)octan-4-one;methane?
The canonical SMILES for (1S,2R)-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-1-hydroxy-8-(oxan-4-yloxy)-1-(4-phenylmethoxyphenyl)octan-4-one;methane is C.O=C(CCCCOC1CCOCC1)C[C@H](CN1CC[C@@H](F)C1)[C@H](O)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of (1S,2R)-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-1-hydroxy-8-(oxan-4-yloxy)-1-(4-phenylmethoxyphenyl)octan-4-one;methane?
The InChIKey is UUSYOBVXADFVFH-FHVDVPRGSA-N. The full InChI is InChI=1S/C31H42FNO5.CH4/c32-27-13-16-33(22-27)21-26(20-28(34)8-4-5-17-37-30-14-18-36-19-15-30)31(35)25-9-11-29(12-10-25)38-23-24-6-2-1-3-7-24;/h1-3,6-7,9-12,26-27,30-31,35H,4-5,8,13-23H2;1H4/t26-,27-,31-;/m1./s1.
What are the key properties of (1S,2R)-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-1-hydroxy-8-(oxan-4-yloxy)-1-(4-phenylmethoxyphenyl)octan-4-one;methane?
(1S,2R)-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-1-hydroxy-8-(oxan-4-yloxy)-1-(4-phenylmethoxyphenyl)octan-4-one;methane has a molecular weight of 543.72 g/mol, XLogP of 5.92, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-1-hydroxy-8-(oxan-4-yloxy)-1-(4-phenylmethoxyphenyl)octan-4-one;methane is sourced from PubChem (CID 161199122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).