tert-butyl N-[1-(3-chloro-4-fluoro-5-methylanilino)-1-oxopropan-2-yl]carbamate

C15H20ClFN2O3 — CID 91297307

IUPACtert-butyl N-[1-(3-chloro-4-fluoro-5-methylanilino)-1-oxopropan-2-yl]carbamate
SMILESCc1cc(NC(=O)C(C)NC(=O)OC(C)(C)C)cc(Cl)c1F
InChIInChI=1S/C15H20ClFN2O3/c1-8-6-10(7-11(16)12(8)17)19-13(20)9(2)18-14(21)22-15(3,4)5/h6-7,9H,1-5H3,(H,18,21)(H,19,20)
InChIKeyNKLGRVSBRVRLQL-UHFFFAOYSA-N
MW330.79 g/mol
LogP3.64
Rot. Bonds3

About tert-butyl N-[1-(3-chloro-4-fluoro-5-methylanilino)-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-(3-chloro-4-fluoro-5-methylanilino)-1-oxopropan-2-yl]carbamate (PubChem CID 91297307) has the molecular formula C15H20ClFN2O3 and a molecular weight of 330.79 g/mol. Its IUPAC name is tert-butyl N-[1-(3-chloro-4-fluoro-5-methylanilino)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3-chloro-4-fluoro-5-methylanilino)-1-oxopropan-2-yl]carbamate
PubChem CID91297307
Molecular FormulaC15H20ClFN2O3
Molecular Weight330.79 g/mol
Exact Mass330.11
IUPAC Nametert-butyl N-[1-(3-chloro-4-fluoro-5-methylanilino)-1-oxopropan-2-yl]carbamate
SMILESCc1cc(NC(=O)C(C)NC(=O)OC(C)(C)C)cc(Cl)c1F
InChIInChI=1S/C15H20ClFN2O3/c1-8-6-10(7-11(16)12(8)17)19-13(20)9(2)18-14(21)22-15(3,4)5/h6-7,9H,1-5H3,(H,18,21)(H,19,20)
InChIKeyNKLGRVSBRVRLQL-UHFFFAOYSA-N
XLogP3.64
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.79
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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-(3,4-difluoroanilino)-1-oxopropan-2-yl]carbamate
CID 43184932
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-(2-chloro-4-methylanilino)-1-oxopropan-2-yl]carbamate
CID 51938329
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
tert-butyl N-[(2S)-1-(3,5-dichloro-4-hydroxyanilino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 70444747
tert-butyl N-[1-oxo-1-(4-propan-2-yloxyanilino)propan-2-yl]carbamate
CID 71505185
methyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate
CID 11110067
methyl 2-hydroxy-2-[4-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]phenyl]acetate
CID 171536041
tert-butyl N-[3-(bromomethyl)-5-chloro-4-fluorophenyl]carbamate;tert-butyl N-[3-chloro-4-fluoro-5-(hydroxymethyl)phenyl]carbamate
CID 160980163
tert-butyl N-[(2S)-1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1-oxopropan-2-yl]carbamate
CID 101469112

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3-chloro-4-fluoro-5-methylanilino)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(3-chloro-4-fluoro-5-methylanilino)-1-oxopropan-2-yl]carbamate (CID 91297307) is tert-butyl N-[1-(3-chloro-4-fluoro-5-methylanilino)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(3-chloro-4-fluoro-5-methylanilino)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(3-chloro-4-fluoro-5-methylanilino)-1-oxopropan-2-yl]carbamate is Cc1cc(NC(=O)C(C)NC(=O)OC(C)(C)C)cc(Cl)c1F.
What is the InChIKey of tert-butyl N-[1-(3-chloro-4-fluoro-5-methylanilino)-1-oxopropan-2-yl]carbamate?
The InChIKey is NKLGRVSBRVRLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClFN2O3/c1-8-6-10(7-11(16)12(8)17)19-13(20)9(2)18-14(21)22-15(3,4)5/h6-7,9H,1-5H3,(H,18,21)(H,19,20).
What are the key properties of tert-butyl N-[1-(3-chloro-4-fluoro-5-methylanilino)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-(3-chloro-4-fluoro-5-methylanilino)-1-oxopropan-2-yl]carbamate has a molecular weight of 330.79 g/mol, XLogP of 3.64, 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-chloro-4-fluoro-5-methylanilino)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 91297307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).