tert-butyl N-[[5-chloro-2-(cyclopropylamino)-4-fluorobenzoyl]amino]carbamate

C15H19ClFN3O3 — CID 21041215

IUPACtert-butyl N-[[5-chloro-2-(cyclopropylamino)-4-fluorobenzoyl]amino]carbamate
SMILESCC(C)(C)OC(=O)NNC(=O)c1cc(Cl)c(F)cc1NC1CC1
InChIInChI=1S/C15H19ClFN3O3/c1-15(2,3)23-14(22)20-19-13(21)9-6-10(16)11(17)7-12(9)18-8-4-5-8/h6-8,18H,4-5H2,1-3H3,(H,19,21)(H,20,22)
InChIKeyRTVKDSWYVYBDIZ-UHFFFAOYSA-N
MW343.79 g/mol
LogP3.22
Rot. Bonds3

About tert-butyl N-[[5-chloro-2-(cyclopropylamino)-4-fluorobenzoyl]amino]carbamate

tert-butyl N-[[5-chloro-2-(cyclopropylamino)-4-fluorobenzoyl]amino]carbamate (PubChem CID 21041215) has the molecular formula C15H19ClFN3O3 and a molecular weight of 343.79 g/mol. Its IUPAC name is tert-butyl N-[[5-chloro-2-(cyclopropylamino)-4-fluorobenzoyl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-chloro-2-(cyclopropylamino)-4-fluorobenzoyl]amino]carbamate
PubChem CID21041215
Molecular FormulaC15H19ClFN3O3
Molecular Weight343.79 g/mol
Exact Mass343.11
IUPAC Nametert-butyl N-[[5-chloro-2-(cyclopropylamino)-4-fluorobenzoyl]amino]carbamate
SMILESCC(C)(C)OC(=O)NNC(=O)c1cc(Cl)c(F)cc1NC1CC1
InChIInChI=1S/C15H19ClFN3O3/c1-15(2,3)23-14(22)20-19-13(21)9-6-10(16)11(17)7-12(9)18-8-4-5-8/h6-8,18H,4-5H2,1-3H3,(H,19,21)(H,20,22)
InChIKeyRTVKDSWYVYBDIZ-UHFFFAOYSA-N
XLogP3.22
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.79
LogP ≤ 53.22
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-chloro-2-(cyclopropylamino)-4-fluorobenzoyl]amino]carbamate?
The IUPAC name of tert-butyl N-[[5-chloro-2-(cyclopropylamino)-4-fluorobenzoyl]amino]carbamate (CID 21041215) is tert-butyl N-[[5-chloro-2-(cyclopropylamino)-4-fluorobenzoyl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[[5-chloro-2-(cyclopropylamino)-4-fluorobenzoyl]amino]carbamate?
The canonical SMILES for tert-butyl N-[[5-chloro-2-(cyclopropylamino)-4-fluorobenzoyl]amino]carbamate is CC(C)(C)OC(=O)NNC(=O)c1cc(Cl)c(F)cc1NC1CC1.
What is the InChIKey of tert-butyl N-[[5-chloro-2-(cyclopropylamino)-4-fluorobenzoyl]amino]carbamate?
The InChIKey is RTVKDSWYVYBDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFN3O3/c1-15(2,3)23-14(22)20-19-13(21)9-6-10(16)11(17)7-12(9)18-8-4-5-8/h6-8,18H,4-5H2,1-3H3,(H,19,21)(H,20,22).
What are the key properties of tert-butyl N-[[5-chloro-2-(cyclopropylamino)-4-fluorobenzoyl]amino]carbamate?
tert-butyl N-[[5-chloro-2-(cyclopropylamino)-4-fluorobenzoyl]amino]carbamate has a molecular weight of 343.79 g/mol, XLogP of 3.22, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-chloro-2-(cyclopropylamino)-4-fluorobenzoyl]amino]carbamate is sourced from PubChem (CID 21041215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).