tert-butyl N-[4-methylsulfonyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamate

C12H21F3N2O5S — CID 130294567

IUPACtert-butyl N-[4-methylsulfonyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCS(C)(=O)=O)C(=O)NCC(F)(F)F
InChIInChI=1S/C12H21F3N2O5S/c1-11(2,3)22-10(19)17-8(5-6-23(4,20)21)9(18)16-7-12(13,14)15/h8H,5-7H2,1-4H3,(H,16,18)(H,17,19)
InChIKeyCBZPGGABCKDZEY-UHFFFAOYSA-N
MW362.37 g/mol
LogP0.99
Rot. Bonds6

About tert-butyl N-[4-methylsulfonyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamate

tert-butyl N-[4-methylsulfonyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamate (PubChem CID 130294567) has the molecular formula C12H21F3N2O5S and a molecular weight of 362.37 g/mol. Its IUPAC name is tert-butyl N-[4-methylsulfonyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-methylsulfonyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamate
PubChem CID130294567
Molecular FormulaC12H21F3N2O5S
Molecular Weight362.37 g/mol
Exact Mass362.11
IUPAC Nametert-butyl N-[4-methylsulfonyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCS(C)(=O)=O)C(=O)NCC(F)(F)F
InChIInChI=1S/C12H21F3N2O5S/c1-11(2,3)22-10(19)17-8(5-6-23(4,20)21)9(18)16-7-12(13,14)15/h8H,5-7H2,1-4H3,(H,16,18)(H,17,19)
InChIKeyCBZPGGABCKDZEY-UHFFFAOYSA-N
XLogP0.99
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.37
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Tert-butyl 3,3-difluoro-4-{[3-(methylsulfonyl)propanoyl]amino}pyrrolidine-1-carboxylate
CID 118073705
tert-butyl N-[(2R)-4-methylsulfanyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamate
CID 130236520
tert-butyl-[(2R)-4-methylsulfonyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid
CID 130236589
Tert-butyl-[4-methylsulfonyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid
CID 130236598
tert-butyl N-[(2R)-4-methylsulfonyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamate
CID 130236600
tert-butyl N-[(2R)-5-methylsulfonyl-1-oxo-1-(2,2,2-trifluoroethylamino)pentan-2-yl]carbamate
CID 130262656
tert-butyl N-[4-methylsulfanyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamate
CID 130294159
Tert-butyl (3R,4R)-3-fluoro-4-(3-(methylsulfonyl)propanamido)pyrrolidine-1-carboxylate
CID 162342954
Dimethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(2,2,2-trifluoroethylamino)butyl]sulfanium iodide
CID 176156888
tert-butyl N-[4-[iodo(dimethyl)-lambda4-sulfanyl]-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamate
CID 176696114
tert-butyl N-[(1S,4S)-1,3-dioxo-1-(4,4,4-trifluorobutyl)-1lambda6-thia-2-azacyclohexen-4-yl]carbamate
CID 177219162
tert-butyl N-[(1R,4S)-1,3-dioxo-1-[(3S)-3,4,4,4-tetrafluorobutyl]-1lambda6-thia-2-azacyclohexen-4-yl]carbamate
CID 177219523

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-methylsulfonyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-methylsulfonyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamate (CID 130294567) is tert-butyl N-[4-methylsulfonyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-methylsulfonyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-methylsulfonyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CCS(C)(=O)=O)C(=O)NCC(F)(F)F.
What is the InChIKey of tert-butyl N-[4-methylsulfonyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamate?
The InChIKey is CBZPGGABCKDZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O5S/c1-11(2,3)22-10(19)17-8(5-6-23(4,20)21)9(18)16-7-12(13,14)15/h8H,5-7H2,1-4H3,(H,16,18)(H,17,19).
What are the key properties of tert-butyl N-[4-methylsulfonyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamate?
tert-butyl N-[4-methylsulfonyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamate has a molecular weight of 362.37 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-methylsulfonyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamate is sourced from PubChem (CID 130294567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).