tert-butyl carbamate;tert-butyl 2-(4-methylphenyl)-2-phenylacetate;2-(3,5-difluorophenyl)-2-(4-methoxyphenyl)acetic acid;methanamine

C40H50F2N2O7 — CID 142375776

IUPACtert-butyl carbamate;tert-butyl 2-(4-methylphenyl)-2-phenylacetate;2-(3,5-difluorophenyl)-2-(4-methoxyphenyl)acetic acid;methanamine
SMILESCC(C)(C)OC(N)=O.CN.COc1ccc(C(C(=O)O)c2cc(F)cc(F)c2)cc1.Cc1ccc(C(C(=O)OC(C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C19H22O2.C15H12F2O3.C5H11NO2.CH5N/c1-14-10-12-16(13-11-14)17(15-8-6-5-7-9-15)18(20)21-19(2,3)4;1-20-13-4-2-9(3-5-13)14(15(18)19)10-6-11(16)8-12(17)7-10;1-5(2,3)8-4(6)7;1-2/h5-13,17H,1-4H3;2-8,14H,1H3,(H,18,19);1-3H3,(H2,6,7);2H2,1H3
InChIKeyLSSUAEBQUPEFDL-UHFFFAOYSA-N
MW708.84 g/mol
LogP8.11
Rot. Bonds7

About tert-butyl carbamate;tert-butyl 2-(4-methylphenyl)-2-phenylacetate;2-(3,5-difluorophenyl)-2-(4-methoxyphenyl)acetic acid;methanamine

tert-butyl carbamate;tert-butyl 2-(4-methylphenyl)-2-phenylacetate;2-(3,5-difluorophenyl)-2-(4-methoxyphenyl)acetic acid;methanamine (PubChem CID 142375776) has the molecular formula C40H50F2N2O7 and a molecular weight of 708.84 g/mol. Its IUPAC name is tert-butyl carbamate;tert-butyl 2-(4-methylphenyl)-2-phenylacetate;2-(3,5-difluorophenyl)-2-(4-methoxyphenyl)acetic acid;methanamine.

Molecular Properties

Compound Nametert-butyl carbamate;tert-butyl 2-(4-methylphenyl)-2-phenylacetate;2-(3,5-difluorophenyl)-2-(4-methoxyphenyl)acetic acid;methanamine
PubChem CID142375776
Molecular FormulaC40H50F2N2O7
Molecular Weight708.84 g/mol
Exact Mass708.36
IUPAC Nametert-butyl carbamate;tert-butyl 2-(4-methylphenyl)-2-phenylacetate;2-(3,5-difluorophenyl)-2-(4-methoxyphenyl)acetic acid;methanamine
SMILESCC(C)(C)OC(N)=O.CN.COc1ccc(C(C(=O)O)c2cc(F)cc(F)c2)cc1.Cc1ccc(C(C(=O)OC(C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C19H22O2.C15H12F2O3.C5H11NO2.CH5N/c1-14-10-12-16(13-11-14)17(15-8-6-5-7-9-15)18(20)21-19(2,3)4;1-20-13-4-2-9(3-5-13)14(15(18)19)10-6-11(16)8-12(17)7-10;1-5(2,3)8-4(6)7;1-2/h5-13,17H,1-4H3;2-8,14H,1H3,(H,18,19);1-3H3,(H2,6,7);2H2,1H3
InChIKeyLSSUAEBQUPEFDL-UHFFFAOYSA-N
XLogP8.11
TPSA151.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.84
LogP ≤ 58.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3,5-difluorophenyl)-2-(4-methoxyphenyl)acetic acid
CID 142375762
tert-butyl 2-(4-methylphenyl)-2-phenylacetate
CID 142375777
tert-butyl carbamate;1-methyl-4-phenylbenzene
CID 174572065
methyl (2R)-2-(4-methylphenyl)-2-phenylacetate
CID 54311643
(2R)-2-[amino-(4-methoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 57363280
1,1,1-trifluoro-3-(4-methoxyphenyl)-3-phenylpropan-2-one
CID 15893139
tert-butyl (2R)-2-(4-fluorophenyl)-2-(4-methoxyanilino)acetate
CID 102495994
tert-butyl (2R)-2-amino-2-(4-methoxyphenyl)acetate
CID 92840712
tert-butyl (2S)-2-amino-2-(4-methoxyphenyl)acetate
CID 92840713
[(3-fluoro-5-methoxyphenyl)-phenylmethyl] carbamate
CID 165174667
1-fluoro-3-methyl-5-[(2-methylpropan-2-yl)oxy]benzene;1-methoxy-4-[(2-methylpropan-2-yl)oxy]benzene;1-methyl-4-[(2-methylpropan-2-yl)oxy]benzene;(2-methylpropan-2-yl)oxybenzene
CID 158805724
2-(4-fluorophenyl)-2-phenylacetic acid
CID 3687814

Frequently Asked Questions

What is the IUPAC name of tert-butyl carbamate;tert-butyl 2-(4-methylphenyl)-2-phenylacetate;2-(3,5-difluorophenyl)-2-(4-methoxyphenyl)acetic acid;methanamine?
The IUPAC name of tert-butyl carbamate;tert-butyl 2-(4-methylphenyl)-2-phenylacetate;2-(3,5-difluorophenyl)-2-(4-methoxyphenyl)acetic acid;methanamine (CID 142375776) is tert-butyl carbamate;tert-butyl 2-(4-methylphenyl)-2-phenylacetate;2-(3,5-difluorophenyl)-2-(4-methoxyphenyl)acetic acid;methanamine.
What is the SMILES notation for tert-butyl carbamate;tert-butyl 2-(4-methylphenyl)-2-phenylacetate;2-(3,5-difluorophenyl)-2-(4-methoxyphenyl)acetic acid;methanamine?
The canonical SMILES for tert-butyl carbamate;tert-butyl 2-(4-methylphenyl)-2-phenylacetate;2-(3,5-difluorophenyl)-2-(4-methoxyphenyl)acetic acid;methanamine is CC(C)(C)OC(N)=O.CN.COc1ccc(C(C(=O)O)c2cc(F)cc(F)c2)cc1.Cc1ccc(C(C(=O)OC(C)(C)C)c2ccccc2)cc1.
What is the InChIKey of tert-butyl carbamate;tert-butyl 2-(4-methylphenyl)-2-phenylacetate;2-(3,5-difluorophenyl)-2-(4-methoxyphenyl)acetic acid;methanamine?
The InChIKey is LSSUAEBQUPEFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O2.C15H12F2O3.C5H11NO2.CH5N/c1-14-10-12-16(13-11-14)17(15-8-6-5-7-9-15)18(20)21-19(2,3)4;1-20-13-4-2-9(3-5-13)14(15(18)19)10-6-11(16)8-12(17)7-10;1-5(2,3)8-4(6)7;1-2/h5-13,17H,1-4H3;2-8,14H,1H3,(H,18,19);1-3H3,(H2,6,7);2H2,1H3.
What are the key properties of tert-butyl carbamate;tert-butyl 2-(4-methylphenyl)-2-phenylacetate;2-(3,5-difluorophenyl)-2-(4-methoxyphenyl)acetic acid;methanamine?
tert-butyl carbamate;tert-butyl 2-(4-methylphenyl)-2-phenylacetate;2-(3,5-difluorophenyl)-2-(4-methoxyphenyl)acetic acid;methanamine has a molecular weight of 708.84 g/mol, XLogP of 8.11, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl carbamate;tert-butyl 2-(4-methylphenyl)-2-phenylacetate;2-(3,5-difluorophenyl)-2-(4-methoxyphenyl)acetic acid;methanamine is sourced from PubChem (CID 142375776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).