tert-butyl 2-[3-[(Z)-7-(2,6-dimethyl-1,2,3,4-tetrahydropyridin-5-yl)-5-methylidenehept-6-enoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxan-2-yl)phenyl]acetate

C36H53FN2O4 — CID 146431684

IUPACtert-butyl 2-[3-[(Z)-7-(2,6-dimethyl-1,2,3,4-tetrahydropyridin-5-yl)-5-methylidenehept-6-enoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxan-2-yl)phenyl]acetate
SMILESC=C(/C=C\C1=C(C)NC(C)CC1)CCCCOC1CCN(C(C(=O)OC(C)(C)C)c2cc(F)ccc2C2CCCCO2)C1
InChIInChI=1S/C36H53FN2O4/c1-25(13-15-28-16-14-26(2)38-27(28)3)11-7-9-21-41-30-19-20-39(24-30)34(35(40)43-36(4,5)6)32-23-29(37)17-18-31(32)33-12-8-10-22-42-33/h13,15,17-18,23,26,30,33-34,38H,1,7-12,14,16,19-22,24H2,2-6H3/b15-13-
InChIKeyOCUMFEVNCVREQW-SQFISAMPSA-N
MW596.83 g/mol
LogP7.87
Rot. Bonds12

About tert-butyl 2-[3-[(Z)-7-(2,6-dimethyl-1,2,3,4-tetrahydropyridin-5-yl)-5-methylidenehept-6-enoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxan-2-yl)phenyl]acetate

tert-butyl 2-[3-[(Z)-7-(2,6-dimethyl-1,2,3,4-tetrahydropyridin-5-yl)-5-methylidenehept-6-enoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxan-2-yl)phenyl]acetate (PubChem CID 146431684) has the molecular formula C36H53FN2O4 and a molecular weight of 596.83 g/mol. Its IUPAC name is tert-butyl 2-[3-[(Z)-7-(2,6-dimethyl-1,2,3,4-tetrahydropyridin-5-yl)-5-methylidenehept-6-enoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxan-2-yl)phenyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[(Z)-7-(2,6-dimethyl-1,2,3,4-tetrahydropyridin-5-yl)-5-methylidenehept-6-enoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxan-2-yl)phenyl]acetate
PubChem CID146431684
Molecular FormulaC36H53FN2O4
Molecular Weight596.83 g/mol
Exact Mass596.40
IUPAC Nametert-butyl 2-[3-[(Z)-7-(2,6-dimethyl-1,2,3,4-tetrahydropyridin-5-yl)-5-methylidenehept-6-enoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxan-2-yl)phenyl]acetate
SMILESC=C(/C=C\C1=C(C)NC(C)CC1)CCCCOC1CCN(C(C(=O)OC(C)(C)C)c2cc(F)ccc2C2CCCCO2)C1
InChIInChI=1S/C36H53FN2O4/c1-25(13-15-28-16-14-26(2)38-27(28)3)11-7-9-21-41-30-19-20-39(24-30)34(35(40)43-36(4,5)6)32-23-29(37)17-18-31(32)33-12-8-10-22-42-33/h13,15,17-18,23,26,30,33-34,38H,1,7-12,14,16,19-22,24H2,2-6H3/b15-13-
InChIKeyOCUMFEVNCVREQW-SQFISAMPSA-N
XLogP7.87
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.83
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(4-methoxy-7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate
CID 146417282
tert-butyl 2-[3-[4-(7,7-dimethyl-6,8-dihydro-5H-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxan-2-yl)phenyl]acetate
CID 146417489
2-[5-fluoro-2-[(2R)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[5-fluoro-2-[(2R)-oxan-2-yl]phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[5-fluoro-2-[(2R)-oxan-2-yl]phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid;methyl 2-[5-fluoro-2-[(2R)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate
CID 162178346
(2R)-2-[5-fluoro-2-(oxan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 159706793
(2S)-2-[5-fluoro-2-[(2S)-oxolan-2-yl]phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid
CID 146431870
2-[5-fluoro-2-[(2R)-oxan-2-yl]phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid
CID 175130771
2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3S)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;sulfane
CID 158871852
tert-butyl 2-bromo-2-[2-(5,5-dimethyloxolan-2-yl)-5-fluorophenyl]acetate;tert-butyl 2-[2-(5,5-dimethyloxolan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;methane;2-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline
CID 163757680
(2R)-2-[2-(5,5-dimethyloxan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 146433165
2-[5-fluoro-2-(6-oxaspiro[2.5]octan-7-yl)phenyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 146417212
2-[2-(4,4-dimethyloxolan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 146417499
(2R)-2-[5-fluoro-2-(5-fluoro-5-methyloxan-2-yl)phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 160871389

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[(Z)-7-(2,6-dimethyl-1,2,3,4-tetrahydropyridin-5-yl)-5-methylidenehept-6-enoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxan-2-yl)phenyl]acetate?
The IUPAC name of tert-butyl 2-[3-[(Z)-7-(2,6-dimethyl-1,2,3,4-tetrahydropyridin-5-yl)-5-methylidenehept-6-enoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxan-2-yl)phenyl]acetate (CID 146431684) is tert-butyl 2-[3-[(Z)-7-(2,6-dimethyl-1,2,3,4-tetrahydropyridin-5-yl)-5-methylidenehept-6-enoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxan-2-yl)phenyl]acetate.
What is the SMILES notation for tert-butyl 2-[3-[(Z)-7-(2,6-dimethyl-1,2,3,4-tetrahydropyridin-5-yl)-5-methylidenehept-6-enoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxan-2-yl)phenyl]acetate?
The canonical SMILES for tert-butyl 2-[3-[(Z)-7-(2,6-dimethyl-1,2,3,4-tetrahydropyridin-5-yl)-5-methylidenehept-6-enoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxan-2-yl)phenyl]acetate is C=C(/C=C\C1=C(C)NC(C)CC1)CCCCOC1CCN(C(C(=O)OC(C)(C)C)c2cc(F)ccc2C2CCCCO2)C1.
What is the InChIKey of tert-butyl 2-[3-[(Z)-7-(2,6-dimethyl-1,2,3,4-tetrahydropyridin-5-yl)-5-methylidenehept-6-enoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxan-2-yl)phenyl]acetate?
The InChIKey is OCUMFEVNCVREQW-SQFISAMPSA-N. The full InChI is InChI=1S/C36H53FN2O4/c1-25(13-15-28-16-14-26(2)38-27(28)3)11-7-9-21-41-30-19-20-39(24-30)34(35(40)43-36(4,5)6)32-23-29(37)17-18-31(32)33-12-8-10-22-42-33/h13,15,17-18,23,26,30,33-34,38H,1,7-12,14,16,19-22,24H2,2-6H3/b15-13-.
What are the key properties of tert-butyl 2-[3-[(Z)-7-(2,6-dimethyl-1,2,3,4-tetrahydropyridin-5-yl)-5-methylidenehept-6-enoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxan-2-yl)phenyl]acetate?
tert-butyl 2-[3-[(Z)-7-(2,6-dimethyl-1,2,3,4-tetrahydropyridin-5-yl)-5-methylidenehept-6-enoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxan-2-yl)phenyl]acetate has a molecular weight of 596.83 g/mol, XLogP of 7.87, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[(Z)-7-(2,6-dimethyl-1,2,3,4-tetrahydropyridin-5-yl)-5-methylidenehept-6-enoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxan-2-yl)phenyl]acetate is sourced from PubChem (CID 146431684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).