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

C14H18F2N2O3 — CID 43184932

IUPACtert-butyl N-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C14H18F2N2O3/c1-8(17-13(20)21-14(2,3)4)12(19)18-9-5-6-10(15)11(16)7-9/h5-8H,1-4H3,(H,17,20)(H,18,19)
InChIKeyORJDMTJDKPWDBT-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.82
Rot. Bonds3

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

tert-butyl N-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]carbamate (PubChem CID 43184932) has the molecular formula C14H18F2N2O3 and a molecular weight of 300.31 g/mol. Its IUPAC name is tert-butyl N-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]carbamate
PubChem CID43184932
Molecular FormulaC14H18F2N2O3
Molecular Weight300.31 g/mol
Exact Mass300.13
IUPAC Nametert-butyl N-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C14H18F2N2O3/c1-8(17-13(20)21-14(2,3)4)12(19)18-9-5-6-10(15)11(16)7-9/h5-8H,1-4H3,(H,17,20)(H,18,19)
InChIKeyORJDMTJDKPWDBT-UHFFFAOYSA-N
XLogP2.82
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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-[(2R)-1-(3,5-dimethylanilino)-1-oxopropan-2-yl]carbamate
CID 14440788
tert-butyl N-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]carbamate
CID 14440786
tert-butyl N-[1-[[1-(3,4-difluorophenyl)-2-methylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 163242479
tert-butyl N-[1-oxo-1-(4-propan-2-yloxyanilino)propan-2-yl]carbamate
CID 71505185
2-(3,4-difluoroanilino)-N-(3,4-difluorophenyl)propanamide
CID 51248549
tert-butyl N-[1-(3-chloro-4-fluoro-5-methylanilino)-1-oxopropan-2-yl]carbamate
CID 91297307
methyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate
CID 11110067
2-(hydroxymethyl)-5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzenesulfonic acid
CID 155320256
tert-butyl 2-(3,4-difluoroanilino)propanoate
CID 64686526
tert-butyl N-[(2S)-1-[2-(ethylamino)-3,4-difluoroanilino]-1-oxopropan-2-yl]carbamate
CID 70920806
3,5-bis[[(2S)-2-[[3,5-bis[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoyl]amino]propanoyl]amino]benzoic acid
CID 102088002

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]carbamate (CID 43184932) is tert-butyl N-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]carbamate is CC(NC(=O)OC(C)(C)C)C(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of tert-butyl N-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]carbamate?
The InChIKey is ORJDMTJDKPWDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O3/c1-8(17-13(20)21-14(2,3)4)12(19)18-9-5-6-10(15)11(16)7-9/h5-8H,1-4H3,(H,17,20)(H,18,19).
What are the key properties of tert-butyl N-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]carbamate has a molecular weight of 300.31 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 43184932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).