tert-butyl N-[(2S)-1-[2-(ethylamino)-3,4-difluoroanilino]-1-oxopropan-2-yl]carbamate

C16H23F2N3O3 — CID 70920806

IUPACtert-butyl N-[(2S)-1-[2-(ethylamino)-3,4-difluoroanilino]-1-oxopropan-2-yl]carbamate
SMILESCCNc1c(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)ccc(F)c1F
InChIInChI=1S/C16H23F2N3O3/c1-6-19-13-11(8-7-10(17)12(13)18)21-14(22)9(2)20-15(23)24-16(3,4)5/h7-9,19H,6H2,1-5H3,(H,20,23)(H,21,22)/t9-/m0/s1
InChIKeyVNWUTIANXUBEJC-VIFPVBQESA-N
MW343.37 g/mol
LogP3.25
Rot. Bonds5

About tert-butyl N-[(2S)-1-[2-(ethylamino)-3,4-difluoroanilino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[2-(ethylamino)-3,4-difluoroanilino]-1-oxopropan-2-yl]carbamate (PubChem CID 70920806) has the molecular formula C16H23F2N3O3 and a molecular weight of 343.37 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[2-(ethylamino)-3,4-difluoroanilino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[2-(ethylamino)-3,4-difluoroanilino]-1-oxopropan-2-yl]carbamate
PubChem CID70920806
Molecular FormulaC16H23F2N3O3
Molecular Weight343.37 g/mol
Exact Mass343.17
IUPAC Nametert-butyl N-[(2S)-1-[2-(ethylamino)-3,4-difluoroanilino]-1-oxopropan-2-yl]carbamate
SMILESCCNc1c(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)ccc(F)c1F
InChIInChI=1S/C16H23F2N3O3/c1-6-19-13-11(8-7-10(17)12(13)18)21-14(22)9(2)20-15(23)24-16(3,4)5/h7-9,19H,6H2,1-5H3,(H,20,23)(H,21,22)/t9-/m0/s1
InChIKeyVNWUTIANXUBEJC-VIFPVBQESA-N
XLogP3.25
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.37
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]carbamate
CID 43184932
tert-butyl N-[(2S)-1-[[1-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]naphthalen-1-yl]naphthalen-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 11592592
tert-butyl N-[1-[(8-fluoro-3,4-dihydro-2H-1,4-benzoxazin-5-yl)amino]-1-oxopropan-2-yl]carbamate
CID 77456456
tert-butyl N-[(2S)-1-(2-chloro-4-methylanilino)-1-oxopropan-2-yl]carbamate
CID 51938329
prop-2-enyl 4-fluoro-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoylamino]benzoate
CID 166709085
tert-butyl N-[1-(2-anilino-4-fluoroanilino)-1-oxopropan-2-yl]carbamate
CID 77456384
tert-butyl N-[(2R)-1-[[4-(ethylamino)-6-methoxy-3-pyridinyl]amino]-1-oxopropan-2-yl]carbamate
CID 59177032
tert-butyl N-[(2R)-1-[4-[4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]anilino]-1-oxopropan-2-yl]carbamate
CID 163359763
tert-butyl N-[(2S)-1-[3-chloro-2-(2,6-difluorobenzoyl)-4-iodoanilino]-1-oxopropan-2-yl]carbamate
CID 162469182
tert-butyl N-[1-[[1-(3,4-difluorophenyl)-2-methylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 163242479
tert-butyl N-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methoxyanilino]-1-oxopropan-2-yl]carbamate
CID 166453865
tert-butyl N-[1-[5-fluoro-2-[(5-fluoro-3-pyridinyl)amino]anilino]-1-oxopropan-2-yl]carbamate
CID 67433468

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[2-(ethylamino)-3,4-difluoroanilino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[2-(ethylamino)-3,4-difluoroanilino]-1-oxopropan-2-yl]carbamate (CID 70920806) is tert-butyl N-[(2S)-1-[2-(ethylamino)-3,4-difluoroanilino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[2-(ethylamino)-3,4-difluoroanilino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[2-(ethylamino)-3,4-difluoroanilino]-1-oxopropan-2-yl]carbamate is CCNc1c(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)ccc(F)c1F.
What is the InChIKey of tert-butyl N-[(2S)-1-[2-(ethylamino)-3,4-difluoroanilino]-1-oxopropan-2-yl]carbamate?
The InChIKey is VNWUTIANXUBEJC-VIFPVBQESA-N. The full InChI is InChI=1S/C16H23F2N3O3/c1-6-19-13-11(8-7-10(17)12(13)18)21-14(22)9(2)20-15(23)24-16(3,4)5/h7-9,19H,6H2,1-5H3,(H,20,23)(H,21,22)/t9-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[2-(ethylamino)-3,4-difluoroanilino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[2-(ethylamino)-3,4-difluoroanilino]-1-oxopropan-2-yl]carbamate has a molecular weight of 343.37 g/mol, XLogP of 3.25, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[2-(ethylamino)-3,4-difluoroanilino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 70920806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).