tert-butyl N-[(2R)-1-[benzyl(methyl)amino]-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-1-oxopropan-2-yl]carbamate

C22H28F2N2O3 — CID 70275623

IUPACtert-butyl N-[(2R)-1-[benzyl(methyl)amino]-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-1-oxopropan-2-yl]carbamate
SMILESCN(Cc1ccccc1)C(=O)[C@@H](CC1C=C(F)C=C(F)C1)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H28F2N2O3/c1-22(2,3)29-21(28)25-19(12-16-10-17(23)13-18(24)11-16)20(27)26(4)14-15-8-6-5-7-9-15/h5-10,13,16,19H,11-12,14H2,1-4H3,(H,25,28)/t16?,19-/m1/s1
InChIKeyJEVKHCFHIKUMAN-LRTDYKAYSA-N
MW406.47 g/mol
LogP4.66
Rot. Bonds6

About tert-butyl N-[(2R)-1-[benzyl(methyl)amino]-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2R)-1-[benzyl(methyl)amino]-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 70275623) has the molecular formula C22H28F2N2O3 and a molecular weight of 406.47 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[benzyl(methyl)amino]-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[benzyl(methyl)amino]-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-1-oxopropan-2-yl]carbamate
PubChem CID70275623
Molecular FormulaC22H28F2N2O3
Molecular Weight406.47 g/mol
Exact Mass406.21
IUPAC Nametert-butyl N-[(2R)-1-[benzyl(methyl)amino]-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-1-oxopropan-2-yl]carbamate
SMILESCN(Cc1ccccc1)C(=O)[C@@H](CC1C=C(F)C=C(F)C1)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H28F2N2O3/c1-22(2,3)29-21(28)25-19(12-16-10-17(23)13-18(24)11-16)20(27)26(4)14-15-8-6-5-7-9-15/h5-10,13,16,19H,11-12,14H2,1-4H3,(H,25,28)/t16?,19-/m1/s1
InChIKeyJEVKHCFHIKUMAN-LRTDYKAYSA-N
XLogP4.66
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[1-[benzyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 86921437
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CID 11753771
tert-butyl N-[2-[benzyl(methyl)amino]-2-oxo-1-phenylethyl]carbamate;hydrochloride
CID 53439137
tert-butyl N-[1-[benzyl(methyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 110409575
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734547
tert-butyl N-[1-(N-methylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42943863
tert-butyl N-[(2S)-1-[2-methoxyethyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 67385223
(2S)-2-[benzyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoic acid
CID 68690827
tert-butyl N-[3-[benzyl(methyl)amino]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamate
CID 66724319
[(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8947532
tert-butyl N-[2-[[benzyl(methyl)carbamoyl]amino]ethyl]carbamate
CID 60613829
tert-butyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 58912430

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[benzyl(methyl)amino]-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[benzyl(methyl)amino]-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-1-oxopropan-2-yl]carbamate (CID 70275623) is tert-butyl N-[(2R)-1-[benzyl(methyl)amino]-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[benzyl(methyl)amino]-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[benzyl(methyl)amino]-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-1-oxopropan-2-yl]carbamate is CN(Cc1ccccc1)C(=O)[C@@H](CC1C=C(F)C=C(F)C1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-1-[benzyl(methyl)amino]-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-1-oxopropan-2-yl]carbamate?
The InChIKey is JEVKHCFHIKUMAN-LRTDYKAYSA-N. The full InChI is InChI=1S/C22H28F2N2O3/c1-22(2,3)29-21(28)25-19(12-16-10-17(23)13-18(24)11-16)20(27)26(4)14-15-8-6-5-7-9-15/h5-10,13,16,19H,11-12,14H2,1-4H3,(H,25,28)/t16?,19-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-[benzyl(methyl)amino]-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[benzyl(methyl)amino]-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 406.47 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[benzyl(methyl)amino]-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 70275623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).