benzyl N-[8-amino-1-(2,5-difluorophenyl)-7,7-dimethyl-4-oxooctan-2-yl]carbamate

C24H30F2N2O3 — CID 58075997

IUPACbenzyl N-[8-amino-1-(2,5-difluorophenyl)-7,7-dimethyl-4-oxooctan-2-yl]carbamate
SMILESCC(C)(CN)CCC(=O)CC(Cc1cc(F)ccc1F)NC(=O)OCc1ccccc1
InChIInChI=1S/C24H30F2N2O3/c1-24(2,16-27)11-10-21(29)14-20(13-18-12-19(25)8-9-22(18)26)28-23(30)31-15-17-6-4-3-5-7-17/h3-9,12,20H,10-11,13-16,27H2,1-2H3,(H,28,30)
InChIKeyMVEKQBAUCBEPHI-UHFFFAOYSA-N
MW432.51 g/mol
LogP4.53
Rot. Bonds11

About benzyl N-[8-amino-1-(2,5-difluorophenyl)-7,7-dimethyl-4-oxooctan-2-yl]carbamate

benzyl N-[8-amino-1-(2,5-difluorophenyl)-7,7-dimethyl-4-oxooctan-2-yl]carbamate (PubChem CID 58075997) has the molecular formula C24H30F2N2O3 and a molecular weight of 432.51 g/mol. Its IUPAC name is benzyl N-[8-amino-1-(2,5-difluorophenyl)-7,7-dimethyl-4-oxooctan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[8-amino-1-(2,5-difluorophenyl)-7,7-dimethyl-4-oxooctan-2-yl]carbamate
PubChem CID58075997
Molecular FormulaC24H30F2N2O3
Molecular Weight432.51 g/mol
Exact Mass432.22
IUPAC Namebenzyl N-[8-amino-1-(2,5-difluorophenyl)-7,7-dimethyl-4-oxooctan-2-yl]carbamate
SMILESCC(C)(CN)CCC(=O)CC(Cc1cc(F)ccc1F)NC(=O)OCc1ccccc1
InChIInChI=1S/C24H30F2N2O3/c1-24(2,16-27)11-10-21(29)14-20(13-18-12-19(25)8-9-22(18)26)28-23(30)31-15-17-6-4-3-5-7-17/h3-9,12,20H,10-11,13-16,27H2,1-2H3,(H,28,30)
InChIKeyMVEKQBAUCBEPHI-UHFFFAOYSA-N
XLogP4.53
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[12-amino-1-(2,5-difluorophenyl)-11-hydroxy-7,7-dimethyl-4,10-dioxo-13-phenylmethoxytridecan-2-yl]carbamate
CID 58075971
[(2R,3S)-13-(2,5-difluorophenyl)-7,7-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-1-phenylmethoxy-12-(phenylmethoxycarbonylamino)tridecan-3-yl] acetate
CID 58076046
[13-(2,5-difluorophenyl)-7,7-dimethyl-2,12-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-1-phenylmethoxytridecan-3-yl] 2,2-dimethylpropanoate
CID 58075870
methyl 3-(2,5-difluorophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 66639100
tert-butyl N-[12-amino-13-(2,5-difluorophenyl)-3-hydroxy-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-2-yl]carbamate
CID 58075998
ethyl 3-(benzylamino)-4-(2,5-difluorophenyl)butanoate
CID 59009732
5-(4-chloro-2-fluorophenyl)-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 104980215
(2S)-3-(2,4-difluorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 71304179
[2,12-diamino-13-(2,5-difluorophenyl)-7,7-dimethyl-4,10-dioxo-1-phenyltridecan-3-yl] hexanoate
CID 158270679
3-(5-fluoro-2-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 107701737
benzyl N-[1-(4-fluorophenyl)-3-hydroxypropan-2-yl]carbamate
CID 85273603
(2R,3S)-13-(2,5-difluorophenyl)-3-hydroxy-7,7-dimethyl-2,12-bis[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-1-phenylmethoxytridecane-4,10-dione
CID 58075874

Frequently Asked Questions

What is the IUPAC name of benzyl N-[8-amino-1-(2,5-difluorophenyl)-7,7-dimethyl-4-oxooctan-2-yl]carbamate?
The IUPAC name of benzyl N-[8-amino-1-(2,5-difluorophenyl)-7,7-dimethyl-4-oxooctan-2-yl]carbamate (CID 58075997) is benzyl N-[8-amino-1-(2,5-difluorophenyl)-7,7-dimethyl-4-oxooctan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[8-amino-1-(2,5-difluorophenyl)-7,7-dimethyl-4-oxooctan-2-yl]carbamate?
The canonical SMILES for benzyl N-[8-amino-1-(2,5-difluorophenyl)-7,7-dimethyl-4-oxooctan-2-yl]carbamate is CC(C)(CN)CCC(=O)CC(Cc1cc(F)ccc1F)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[8-amino-1-(2,5-difluorophenyl)-7,7-dimethyl-4-oxooctan-2-yl]carbamate?
The InChIKey is MVEKQBAUCBEPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N2O3/c1-24(2,16-27)11-10-21(29)14-20(13-18-12-19(25)8-9-22(18)26)28-23(30)31-15-17-6-4-3-5-7-17/h3-9,12,20H,10-11,13-16,27H2,1-2H3,(H,28,30).
What are the key properties of benzyl N-[8-amino-1-(2,5-difluorophenyl)-7,7-dimethyl-4-oxooctan-2-yl]carbamate?
benzyl N-[8-amino-1-(2,5-difluorophenyl)-7,7-dimethyl-4-oxooctan-2-yl]carbamate has a molecular weight of 432.51 g/mol, XLogP of 4.53, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[8-amino-1-(2,5-difluorophenyl)-7,7-dimethyl-4-oxooctan-2-yl]carbamate is sourced from PubChem (CID 58075997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).