tert-butyl N-[3-[(1,1-dioxothiolan-3-yl)amino]-4-fluorophenyl]carbamate

C15H21FN2O4S — CID 107241040

IUPACtert-butyl N-[3-[(1,1-dioxothiolan-3-yl)amino]-4-fluorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(F)c(NC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C15H21FN2O4S/c1-15(2,3)22-14(19)18-10-4-5-12(16)13(8-10)17-11-6-7-23(20,21)9-11/h4-5,8,11,17H,6-7,9H2,1-3H3,(H,18,19)
InChIKeyRVVQERVZTGPBBT-UHFFFAOYSA-N
MW344.41 g/mol
LogP2.77
Rot. Bonds3

About tert-butyl N-[3-[(1,1-dioxothiolan-3-yl)amino]-4-fluorophenyl]carbamate

tert-butyl N-[3-[(1,1-dioxothiolan-3-yl)amino]-4-fluorophenyl]carbamate (PubChem CID 107241040) has the molecular formula C15H21FN2O4S and a molecular weight of 344.41 g/mol. Its IUPAC name is tert-butyl N-[3-[(1,1-dioxothiolan-3-yl)amino]-4-fluorophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(1,1-dioxothiolan-3-yl)amino]-4-fluorophenyl]carbamate
PubChem CID107241040
Molecular FormulaC15H21FN2O4S
Molecular Weight344.41 g/mol
Exact Mass344.12
IUPAC Nametert-butyl N-[3-[(1,1-dioxothiolan-3-yl)amino]-4-fluorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(F)c(NC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C15H21FN2O4S/c1-15(2,3)22-14(19)18-10-4-5-12(16)13(8-10)17-11-6-7-23(20,21)9-11/h4-5,8,11,17H,6-7,9H2,1-3H3,(H,18,19)
InChIKeyRVVQERVZTGPBBT-UHFFFAOYSA-N
XLogP2.77
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[2-[(1,1-dioxothiolan-3-yl)amino]-4-fluorophenyl]carbamate
CID 107240873
tert-butyl N-[5-(cyclohexylamino)-2-fluorophenyl]carbamate
CID 107240679
N-[3-[(1,1-dioxothiolan-3-yl)amino]-4-methylphenyl]acetamide
CID 63162861
tert-butyl N-(3-cyclopropyl-4-fluorophenyl)carbamate
CID 130848962
tert-butyl N-(3-fluoro-4-methoxyphenyl)carbamate
CID 65143046
tert-butyl N-[4-fluoro-3-(heptylamino)phenyl]carbamate
CID 107241007
tert-butyl N-[4-fluoro-3-(pyridin-4-ylmethylamino)phenyl]carbamate
CID 107240932
tert-butyl N-[4-fluoro-3-[(4-methylsulfanylbenzoyl)amino]phenyl]carbamate
CID 78865639
tert-butyl N-[2-fluoro-5-(propylamino)phenyl]carbamate
CID 107240581
tert-butyl N-[4-[(1,1-dioxothiolan-3-yl)-ethylamino]phenyl]carbamate
CID 112984308
2-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 125456654
trifluoro-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boranuide
CID 86810523

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(1,1-dioxothiolan-3-yl)amino]-4-fluorophenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(1,1-dioxothiolan-3-yl)amino]-4-fluorophenyl]carbamate (CID 107241040) is tert-butyl N-[3-[(1,1-dioxothiolan-3-yl)amino]-4-fluorophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(1,1-dioxothiolan-3-yl)amino]-4-fluorophenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(1,1-dioxothiolan-3-yl)amino]-4-fluorophenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(F)c(NC2CCS(=O)(=O)C2)c1.
What is the InChIKey of tert-butyl N-[3-[(1,1-dioxothiolan-3-yl)amino]-4-fluorophenyl]carbamate?
The InChIKey is RVVQERVZTGPBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O4S/c1-15(2,3)22-14(19)18-10-4-5-12(16)13(8-10)17-11-6-7-23(20,21)9-11/h4-5,8,11,17H,6-7,9H2,1-3H3,(H,18,19).
What are the key properties of tert-butyl N-[3-[(1,1-dioxothiolan-3-yl)amino]-4-fluorophenyl]carbamate?
tert-butyl N-[3-[(1,1-dioxothiolan-3-yl)amino]-4-fluorophenyl]carbamate has a molecular weight of 344.41 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(1,1-dioxothiolan-3-yl)amino]-4-fluorophenyl]carbamate is sourced from PubChem (CID 107241040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).