tert-butyl N-[C-[1-[(2-fluoro-5-formylphenyl)methylsulfonyl]cyclobutyl]-N-methylcarbonimidoyl]carbamate

C19H25FN2O5S — CID 142379419

IUPACtert-butyl N-[C-[1-[(2-fluoro-5-formylphenyl)methylsulfonyl]cyclobutyl]-N-methylcarbonimidoyl]carbamate
SMILESC/N=C(\NC(=O)OC(C)(C)C)C1(S(=O)(=O)Cc2cc(C=O)ccc2F)CCC1
InChIInChI=1S/C19H25FN2O5S/c1-18(2,3)27-17(24)22-16(21-4)19(8-5-9-19)28(25,26)12-14-10-13(11-23)6-7-15(14)20/h6-7,10-11H,5,8-9,12H2,1-4H3,(H,21,22,24)
InChIKeyJFIGYLYCSFQPMB-UHFFFAOYSA-N
MW412.48 g/mol
LogP3.03
Rot. Bonds5

About tert-butyl N-[C-[1-[(2-fluoro-5-formylphenyl)methylsulfonyl]cyclobutyl]-N-methylcarbonimidoyl]carbamate

tert-butyl N-[C-[1-[(2-fluoro-5-formylphenyl)methylsulfonyl]cyclobutyl]-N-methylcarbonimidoyl]carbamate (PubChem CID 142379419) has the molecular formula C19H25FN2O5S and a molecular weight of 412.48 g/mol. Its IUPAC name is tert-butyl N-[C-[1-[(2-fluoro-5-formylphenyl)methylsulfonyl]cyclobutyl]-N-methylcarbonimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[C-[1-[(2-fluoro-5-formylphenyl)methylsulfonyl]cyclobutyl]-N-methylcarbonimidoyl]carbamate
PubChem CID142379419
Molecular FormulaC19H25FN2O5S
Molecular Weight412.48 g/mol
Exact Mass412.15
IUPAC Nametert-butyl N-[C-[1-[(2-fluoro-5-formylphenyl)methylsulfonyl]cyclobutyl]-N-methylcarbonimidoyl]carbamate
SMILESC/N=C(\NC(=O)OC(C)(C)C)C1(S(=O)(=O)Cc2cc(C=O)ccc2F)CCC1
InChIInChI=1S/C19H25FN2O5S/c1-18(2,3)27-17(24)22-16(21-4)19(8-5-9-19)28(25,26)12-14-10-13(11-23)6-7-15(14)20/h6-7,10-11H,5,8-9,12H2,1-4H3,(H,21,22,24)
InChIKeyJFIGYLYCSFQPMB-UHFFFAOYSA-N
XLogP3.03
TPSA101.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[C-[1-[(2-fluoro-5-formylphenyl)methylsulfonyl]cyclobutyl]-N-methylcarbonimidoyl]carbamate?
The IUPAC name of tert-butyl N-[C-[1-[(2-fluoro-5-formylphenyl)methylsulfonyl]cyclobutyl]-N-methylcarbonimidoyl]carbamate (CID 142379419) is tert-butyl N-[C-[1-[(2-fluoro-5-formylphenyl)methylsulfonyl]cyclobutyl]-N-methylcarbonimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[C-[1-[(2-fluoro-5-formylphenyl)methylsulfonyl]cyclobutyl]-N-methylcarbonimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[C-[1-[(2-fluoro-5-formylphenyl)methylsulfonyl]cyclobutyl]-N-methylcarbonimidoyl]carbamate is C/N=C(\NC(=O)OC(C)(C)C)C1(S(=O)(=O)Cc2cc(C=O)ccc2F)CCC1.
What is the InChIKey of tert-butyl N-[C-[1-[(2-fluoro-5-formylphenyl)methylsulfonyl]cyclobutyl]-N-methylcarbonimidoyl]carbamate?
The InChIKey is JFIGYLYCSFQPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN2O5S/c1-18(2,3)27-17(24)22-16(21-4)19(8-5-9-19)28(25,26)12-14-10-13(11-23)6-7-15(14)20/h6-7,10-11H,5,8-9,12H2,1-4H3,(H,21,22,24).
What are the key properties of tert-butyl N-[C-[1-[(2-fluoro-5-formylphenyl)methylsulfonyl]cyclobutyl]-N-methylcarbonimidoyl]carbamate?
tert-butyl N-[C-[1-[(2-fluoro-5-formylphenyl)methylsulfonyl]cyclobutyl]-N-methylcarbonimidoyl]carbamate has a molecular weight of 412.48 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[C-[1-[(2-fluoro-5-formylphenyl)methylsulfonyl]cyclobutyl]-N-methylcarbonimidoyl]carbamate is sourced from PubChem (CID 142379419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).