tert-butyl N-[3-amino-2-(3-fluoro-5-methylanilino)-3-oxopropyl]carbamate

C15H22FN3O3 — CID 102730795

IUPACtert-butyl N-[3-amino-2-(3-fluoro-5-methylanilino)-3-oxopropyl]carbamate
SMILESCc1cc(F)cc(NC(CNC(=O)OC(C)(C)C)C(N)=O)c1
InChIInChI=1S/C15H22FN3O3/c1-9-5-10(16)7-11(6-9)19-12(13(17)20)8-18-14(21)22-15(2,3)4/h5-7,12,19H,8H2,1-4H3,(H2,17,20)(H,18,21)
InChIKeyDGRRZNOXRKGIAL-UHFFFAOYSA-N
MW311.36 g/mol
LogP1.92
Rot. Bonds5

About tert-butyl N-[3-amino-2-(3-fluoro-5-methylanilino)-3-oxopropyl]carbamate

tert-butyl N-[3-amino-2-(3-fluoro-5-methylanilino)-3-oxopropyl]carbamate (PubChem CID 102730795) has the molecular formula C15H22FN3O3 and a molecular weight of 311.36 g/mol. Its IUPAC name is tert-butyl N-[3-amino-2-(3-fluoro-5-methylanilino)-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-amino-2-(3-fluoro-5-methylanilino)-3-oxopropyl]carbamate
PubChem CID102730795
Molecular FormulaC15H22FN3O3
Molecular Weight311.36 g/mol
Exact Mass311.16
IUPAC Nametert-butyl N-[3-amino-2-(3-fluoro-5-methylanilino)-3-oxopropyl]carbamate
SMILESCc1cc(F)cc(NC(CNC(=O)OC(C)(C)C)C(N)=O)c1
InChIInChI=1S/C15H22FN3O3/c1-9-5-10(16)7-11(6-9)19-12(13(17)20)8-18-14(21)22-15(2,3)4/h5-7,12,19H,8H2,1-4H3,(H2,17,20)(H,18,21)
InChIKeyDGRRZNOXRKGIAL-UHFFFAOYSA-N
XLogP1.92
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-(3,5-dimethylanilino)propyl]carbamate
CID 103387276
tert-butyl 2-(3-fluoro-5-methylanilino)propanoate
CID 79054844
tert-butyl N-[5-amino-4-(3-fluoroanilino)-2-methyl-5-oxopentan-2-yl]carbamate
CID 112753975
tert-butyl N-[3-amino-2-(4-bromo-3,5-dimethylanilino)propyl]carbamate
CID 107573064
tert-butyl N-[3-amino-2-[[6-carbamoyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]-3-oxopropyl]carbamate
CID 71290097
ethyl 2-(3-fluoro-5-methylanilino)-4-methoxy-4-methylpentanoate
CID 106676058
tert-butyl N-[4-(3,5-dimethylanilino)butyl]carbamate
CID 101399946
tert-butyl N-[3-amino-2-(2-methylpropylamino)-3-oxopropyl]carbamate
CID 102730720
methyl 2-(3-fluoro-5-methylanilino)pentanoate
CID 79050514
tert-butyl N-[2-[1-(3,5-difluorophenyl)ethylamino]propyl]carbamate
CID 107248584
tert-butyl N-[2-amino-2-(2,4-difluorophenyl)ethyl]carbamate;hydrochloride
CID 76853764
tert-butyl N-[1-amino-3-(2-fluoro-4-methylphenyl)-1-oxopropan-2-yl]carbamate
CID 123308039

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-amino-2-(3-fluoro-5-methylanilino)-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-amino-2-(3-fluoro-5-methylanilino)-3-oxopropyl]carbamate (CID 102730795) is tert-butyl N-[3-amino-2-(3-fluoro-5-methylanilino)-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-amino-2-(3-fluoro-5-methylanilino)-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-amino-2-(3-fluoro-5-methylanilino)-3-oxopropyl]carbamate is Cc1cc(F)cc(NC(CNC(=O)OC(C)(C)C)C(N)=O)c1.
What is the InChIKey of tert-butyl N-[3-amino-2-(3-fluoro-5-methylanilino)-3-oxopropyl]carbamate?
The InChIKey is DGRRZNOXRKGIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3O3/c1-9-5-10(16)7-11(6-9)19-12(13(17)20)8-18-14(21)22-15(2,3)4/h5-7,12,19H,8H2,1-4H3,(H2,17,20)(H,18,21).
What are the key properties of tert-butyl N-[3-amino-2-(3-fluoro-5-methylanilino)-3-oxopropyl]carbamate?
tert-butyl N-[3-amino-2-(3-fluoro-5-methylanilino)-3-oxopropyl]carbamate has a molecular weight of 311.36 g/mol, XLogP of 1.92, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-amino-2-(3-fluoro-5-methylanilino)-3-oxopropyl]carbamate is sourced from PubChem (CID 102730795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).