tert-butyl N-[6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoroanilino]carbamate

C17H25ClFN3O3 — CID 90019676

IUPACtert-butyl N-[6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoroanilino]carbamate
SMILESCC(C)(C)OC(=O)NNc1c(Cl)ccc(CNC(=O)C(C)(C)C)c1F
InChIInChI=1S/C17H25ClFN3O3/c1-16(2,3)14(23)20-9-10-7-8-11(18)13(12(10)19)21-22-15(24)25-17(4,5)6/h7-8,21H,9H2,1-6H3,(H,20,23)(H,22,24)
InChIKeyCSRDPKHNFOKBJH-UHFFFAOYSA-N
MW373.86 g/mol
LogP3.99
Rot. Bonds4

About tert-butyl N-[6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoroanilino]carbamate

tert-butyl N-[6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoroanilino]carbamate (PubChem CID 90019676) has the molecular formula C17H25ClFN3O3 and a molecular weight of 373.86 g/mol. Its IUPAC name is tert-butyl N-[6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoroanilino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoroanilino]carbamate
PubChem CID90019676
Molecular FormulaC17H25ClFN3O3
Molecular Weight373.86 g/mol
Exact Mass373.16
IUPAC Nametert-butyl N-[6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoroanilino]carbamate
SMILESCC(C)(C)OC(=O)NNc1c(Cl)ccc(CNC(=O)C(C)(C)C)c1F
InChIInChI=1S/C17H25ClFN3O3/c1-16(2,3)14(23)20-9-10-7-8-11(18)13(12(10)19)21-22-15(24)25-17(4,5)6/h7-8,21H,9H2,1-6H3,(H,20,23)(H,22,24)
InChIKeyCSRDPKHNFOKBJH-UHFFFAOYSA-N
XLogP3.99
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.86
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-chloro-4-fluoro-5-[[(2,2,2-trifluoroacetyl)amino]methyl]anilino]carbamate
CID 90065783
tert-butyl N-[(5-chloro-2-fluorophenyl)methylamino]carbamate
CID 107237313
2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]benzoic acid
CID 58483267
2,6-difluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 83410744
tert-butyl 5-[(3,4-dichloro-2-fluorophenyl)methylamino]-5-oxopentanoate
CID 163240886
N-[[4-chloro-3-[3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]-2-fluorophenyl]methyl]-2,2-dimethylpropanamide
CID 123738967
tert-butyl N-[(4-chloro-3-fluorophenyl)methylamino]carbamate
CID 107237323
3-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 22027774
tert-butyl N-[(2-chloro-3-fluorophenyl)methyl]carbamate
CID 137347631
tert-butyl N-[(4-hydroxy-2-methylphenyl)methyl]carbamate
CID 136664415
tert-butyl N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]carbamate
CID 86617534
N-[[4-chloro-2-fluoro-3-[2-(methylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]methyl]-2,2-dimethylpropanamide
CID 118038367

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoroanilino]carbamate?
The IUPAC name of tert-butyl N-[6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoroanilino]carbamate (CID 90019676) is tert-butyl N-[6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoroanilino]carbamate.
What is the SMILES notation for tert-butyl N-[6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoroanilino]carbamate?
The canonical SMILES for tert-butyl N-[6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoroanilino]carbamate is CC(C)(C)OC(=O)NNc1c(Cl)ccc(CNC(=O)C(C)(C)C)c1F.
What is the InChIKey of tert-butyl N-[6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoroanilino]carbamate?
The InChIKey is CSRDPKHNFOKBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClFN3O3/c1-16(2,3)14(23)20-9-10-7-8-11(18)13(12(10)19)21-22-15(24)25-17(4,5)6/h7-8,21H,9H2,1-6H3,(H,20,23)(H,22,24).
What are the key properties of tert-butyl N-[6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoroanilino]carbamate?
tert-butyl N-[6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoroanilino]carbamate has a molecular weight of 373.86 g/mol, XLogP of 3.99, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoroanilino]carbamate is sourced from PubChem (CID 90019676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).