tert-butyl N-[(1R)-1-(2,6-difluorophenyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]carbamate

C16H22F2N2O4 — CID 125144180

IUPACtert-butyl N-[(1R)-1-(2,6-difluorophenyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]carbamate
SMILESC[C@@H](CO)NC(=O)[C@H](NC(=O)OC(C)(C)C)c1c(F)cccc1F
InChIInChI=1S/C16H22F2N2O4/c1-9(8-21)19-14(22)13(20-15(23)24-16(2,3)4)12-10(17)6-5-7-11(12)18/h5-7,9,13,21H,8H2,1-4H3,(H,19,22)(H,20,23)/t9-,13+/m0/s1
InChIKeyKRLAIPPWERVCAJ-TVQRCGJNSA-N
MW344.36 g/mol
LogP2.03
Rot. Bonds5

About tert-butyl N-[(1R)-1-(2,6-difluorophenyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]carbamate

tert-butyl N-[(1R)-1-(2,6-difluorophenyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]carbamate (PubChem CID 125144180) has the molecular formula C16H22F2N2O4 and a molecular weight of 344.36 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-(2,6-difluorophenyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-(2,6-difluorophenyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]carbamate
PubChem CID125144180
Molecular FormulaC16H22F2N2O4
Molecular Weight344.36 g/mol
Exact Mass344.15
IUPAC Nametert-butyl N-[(1R)-1-(2,6-difluorophenyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]carbamate
SMILESC[C@@H](CO)NC(=O)[C@H](NC(=O)OC(C)(C)C)c1c(F)cccc1F
InChIInChI=1S/C16H22F2N2O4/c1-9(8-21)19-14(22)13(20-15(23)24-16(2,3)4)12-10(17)6-5-7-11(12)18/h5-7,9,13,21H,8H2,1-4H3,(H,19,22)(H,20,23)/t9-,13+/m0/s1
InChIKeyKRLAIPPWERVCAJ-TVQRCGJNSA-N
XLogP2.03
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(1R)-1-(2,6-difluorophenyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-(2,6-difluorophenyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]carbamate
CID 122151555
(3R)-3-(2,6-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7015491
1,1'-biphenyl;tert-butyl N-[(2R)-1-hydroxypropan-2-yl]carbamate
CID 175560778
tert-butyl N-[1-(2-bromo-6-fluorophenyl)ethyl]carbamate
CID 155887563
tert-butyl N-[(1S)-1-(2-bromo-6-fluorophenyl)ethyl]carbamate
CID 162342858
tert-butyl N-[(2S)-1-(1-hydroxypropan-2-ylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 101493965
tert-butyl N-[(1S)-1-(2-fluorophenyl)-2-hydroxyethyl]carbamate
CID 86328737
tert-butyl N-[(1S)-2-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-oxo-1-phenylethyl]carbamate
CID 101461135
methyl (2S)-2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 90119449
tert-butyl N-(2-ethyl-6-fluorophenyl)carbamate
CID 153485690
tert-butyl N-[(2R,4R)-4-[2-(2-fluorophenyl)ethylamino]pentan-2-yl]carbamate
CID 97253959
tert-butyl N-[2-[1-(2,6-difluorophenyl)ethylamino]butyl]carbamate
CID 107251177

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-(2,6-difluorophenyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-(2,6-difluorophenyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]carbamate (CID 125144180) is tert-butyl N-[(1R)-1-(2,6-difluorophenyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-(2,6-difluorophenyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-(2,6-difluorophenyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]carbamate is C[C@@H](CO)NC(=O)[C@H](NC(=O)OC(C)(C)C)c1c(F)cccc1F.
What is the InChIKey of tert-butyl N-[(1R)-1-(2,6-difluorophenyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]carbamate?
The InChIKey is KRLAIPPWERVCAJ-TVQRCGJNSA-N. The full InChI is InChI=1S/C16H22F2N2O4/c1-9(8-21)19-14(22)13(20-15(23)24-16(2,3)4)12-10(17)6-5-7-11(12)18/h5-7,9,13,21H,8H2,1-4H3,(H,19,22)(H,20,23)/t9-,13+/m0/s1.
What are the key properties of tert-butyl N-[(1R)-1-(2,6-difluorophenyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]carbamate?
tert-butyl N-[(1R)-1-(2,6-difluorophenyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 344.36 g/mol, XLogP of 2.03, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-(2,6-difluorophenyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 125144180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).