tert-butyl 2-[[(7R)-7-[butyl(phenylmethoxycarbonyl)amino]-1-fluoro-3-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-2-yl]amino]acetate

C35H43FN2O5 — CID 162756790

IUPACtert-butyl 2-[[(7R)-7-[butyl(phenylmethoxycarbonyl)amino]-1-fluoro-3-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-2-yl]amino]acetate
SMILESCCCCN(C(=O)OCc1ccccc1)[C@@H]1CCc2cc(OCc3ccccc3)c(NCC(=O)OC(C)(C)C)c(F)c2C1
InChIInChI=1S/C35H43FN2O5/c1-5-6-19-38(34(40)42-24-26-15-11-8-12-16-26)28-18-17-27-20-30(41-23-25-13-9-7-10-14-25)33(32(36)29(27)21-28)37-22-31(39)43-35(2,3)4/h7-16,20,28,37H,5-6,17-19,21-24H2,1-4H3/t28-/m1/s1
InChIKeyQIIYSTPAGUEFRO-MUUNZHRXSA-N
MW590.74 g/mol
LogP7.45
Rot. Bonds12

About tert-butyl 2-[[(7R)-7-[butyl(phenylmethoxycarbonyl)amino]-1-fluoro-3-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-2-yl]amino]acetate

tert-butyl 2-[[(7R)-7-[butyl(phenylmethoxycarbonyl)amino]-1-fluoro-3-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-2-yl]amino]acetate (PubChem CID 162756790) has the molecular formula C35H43FN2O5 and a molecular weight of 590.74 g/mol. Its IUPAC name is tert-butyl 2-[[(7R)-7-[butyl(phenylmethoxycarbonyl)amino]-1-fluoro-3-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-2-yl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[(7R)-7-[butyl(phenylmethoxycarbonyl)amino]-1-fluoro-3-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-2-yl]amino]acetate
PubChem CID162756790
Molecular FormulaC35H43FN2O5
Molecular Weight590.74 g/mol
Exact Mass590.32
IUPAC Nametert-butyl 2-[[(7R)-7-[butyl(phenylmethoxycarbonyl)amino]-1-fluoro-3-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-2-yl]amino]acetate
SMILESCCCCN(C(=O)OCc1ccccc1)[C@@H]1CCc2cc(OCc3ccccc3)c(NCC(=O)OC(C)(C)C)c(F)c2C1
InChIInChI=1S/C35H43FN2O5/c1-5-6-19-38(34(40)42-24-26-15-11-8-12-16-26)28-18-17-27-20-30(41-23-25-13-9-7-10-14-25)33(32(36)29(27)21-28)37-22-31(39)43-35(2,3)4/h7-16,20,28,37H,5-6,17-19,21-24H2,1-4H3/t28-/m1/s1
InChIKeyQIIYSTPAGUEFRO-MUUNZHRXSA-N
XLogP7.45
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.74
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[[(7R)-7-[butyl(phenylmethoxycarbonyl)amino]-1-fluoro-3-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-2-yl]amino]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-fluoro-2-phenylmethoxy-5,6,7,8-tetrahydroquinolin-3-yl]amino]acetate
CID 169122685
tert-butyl (2R)-2-[[3,3-difluoropropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluoro-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate
CID 168884476
methyl 2-[[4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpropyl)amino]methyl]-6-phenylmethoxy-2,3-dihydro-1-benzofuran-5-yl]amino]acetate
CID 168884334
tert-butyl (3R)-3-[pentadecyl(phenylmethoxycarbonyl)amino]pyrrolidine-1-carboxylate
CID 167356492
benzyl N-cyclopropyl-N-propylcarbamate
CID 130159300
tert-butyl 4-[3-hydroxypropyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate
CID 22894079
tert-butyl (5R)-3,3-difluoro-5-[phenylmethoxycarbonyl(3-phenylmethoxypropyl)amino]piperidine-1-carboxylate
CID 171523856
5-[[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-yl)amino]methyl]-2-phenylmethoxybenzoic acid
CID 171385098
6-[[5,6-bis(phenylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]-6-oxohexanoic acid
CID 22906000
tert-butyl 4-[(6S)-6-[benzyl(phenylmethoxycarbonyl)amino]-4-fluoro-5,6,7,8-tetrahydroquinolin-2-yl]piperazine-1-carboxylate
CID 137480660
ethyl 2-[(3S)-6-fluoro-3-[2-methoxyethyl(phenylmethoxycarbonyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
CID 123205552
tert-butyl N-butyl-N-cyclopropylcarbamate
CID 63788161

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(7R)-7-[butyl(phenylmethoxycarbonyl)amino]-1-fluoro-3-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-2-yl]amino]acetate?
The IUPAC name of tert-butyl 2-[[(7R)-7-[butyl(phenylmethoxycarbonyl)amino]-1-fluoro-3-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-2-yl]amino]acetate (CID 162756790) is tert-butyl 2-[[(7R)-7-[butyl(phenylmethoxycarbonyl)amino]-1-fluoro-3-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-2-yl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[(7R)-7-[butyl(phenylmethoxycarbonyl)amino]-1-fluoro-3-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-2-yl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[(7R)-7-[butyl(phenylmethoxycarbonyl)amino]-1-fluoro-3-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-2-yl]amino]acetate is CCCCN(C(=O)OCc1ccccc1)[C@@H]1CCc2cc(OCc3ccccc3)c(NCC(=O)OC(C)(C)C)c(F)c2C1.
What is the InChIKey of tert-butyl 2-[[(7R)-7-[butyl(phenylmethoxycarbonyl)amino]-1-fluoro-3-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-2-yl]amino]acetate?
The InChIKey is QIIYSTPAGUEFRO-MUUNZHRXSA-N. The full InChI is InChI=1S/C35H43FN2O5/c1-5-6-19-38(34(40)42-24-26-15-11-8-12-16-26)28-18-17-27-20-30(41-23-25-13-9-7-10-14-25)33(32(36)29(27)21-28)37-22-31(39)43-35(2,3)4/h7-16,20,28,37H,5-6,17-19,21-24H2,1-4H3/t28-/m1/s1.
What are the key properties of tert-butyl 2-[[(7R)-7-[butyl(phenylmethoxycarbonyl)amino]-1-fluoro-3-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-2-yl]amino]acetate?
tert-butyl 2-[[(7R)-7-[butyl(phenylmethoxycarbonyl)amino]-1-fluoro-3-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-2-yl]amino]acetate has a molecular weight of 590.74 g/mol, XLogP of 7.45, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(7R)-7-[butyl(phenylmethoxycarbonyl)amino]-1-fluoro-3-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-2-yl]amino]acetate is sourced from PubChem (CID 162756790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).