tert-butyl N-[(E)-3-fluoro-4-hydroxybut-2-enyl]carbamate;[(E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl] methanesulfonate;methanesulfonyl chloride

C20H37ClF2N2O10S2 — CID 159863410

IUPACtert-butyl N-[(E)-3-fluoro-4-hydroxybut-2-enyl]carbamate;[(E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl] methanesulfonate;methanesulfonyl chloride
SMILESCC(C)(C)OC(=O)NC/C=C(/F)CO.CC(C)(C)OC(=O)NC/C=C(/F)COS(C)(=O)=O.CS(=O)(=O)Cl
InChIInChI=1S/C10H18FNO5S.C9H16FNO3.CH3ClO2S/c1-10(2,3)17-9(13)12-6-5-8(11)7-16-18(4,14)15;1-9(2,3)14-8(13)11-5-4-7(10)6-12;1-5(2,3)4/h5H,6-7H2,1-4H3,(H,12,13);4,12H,5-6H2,1-3H3,(H,11,13);1H3/b8-5+;7-4+;
InChIKeyNRKWZEPWKCJACP-MTWYEYIRSA-N
MW603.10 g/mol
LogP2.88
Rot. Bonds8

About tert-butyl N-[(E)-3-fluoro-4-hydroxybut-2-enyl]carbamate;[(E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl] methanesulfonate;methanesulfonyl chloride

tert-butyl N-[(E)-3-fluoro-4-hydroxybut-2-enyl]carbamate;[(E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl] methanesulfonate;methanesulfonyl chloride (PubChem CID 159863410) has the molecular formula C20H37ClF2N2O10S2 and a molecular weight of 603.10 g/mol. Its IUPAC name is tert-butyl N-[(E)-3-fluoro-4-hydroxybut-2-enyl]carbamate;[(E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl] methanesulfonate;methanesulfonyl chloride.

Molecular Properties

Compound Nametert-butyl N-[(E)-3-fluoro-4-hydroxybut-2-enyl]carbamate;[(E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl] methanesulfonate;methanesulfonyl chloride
PubChem CID159863410
Molecular FormulaC20H37ClF2N2O10S2
Molecular Weight603.10 g/mol
Exact Mass602.15
IUPAC Nametert-butyl N-[(E)-3-fluoro-4-hydroxybut-2-enyl]carbamate;[(E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl] methanesulfonate;methanesulfonyl chloride
SMILESCC(C)(C)OC(=O)NC/C=C(/F)CO.CC(C)(C)OC(=O)NC/C=C(/F)COS(C)(=O)=O.CS(=O)(=O)Cl
InChIInChI=1S/C10H18FNO5S.C9H16FNO3.CH3ClO2S/c1-10(2,3)17-9(13)12-6-5-8(11)7-16-18(4,14)15;1-9(2,3)14-8(13)11-5-4-7(10)6-12;1-5(2,3)4/h5H,6-7H2,1-4H3,(H,12,13);4,12H,5-6H2,1-3H3,(H,11,13);1H3/b8-5+;7-4+;
InChIKeyNRKWZEPWKCJACP-MTWYEYIRSA-N
XLogP2.88
TPSA174.40 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.10
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(3-fluoro-4-hydroxybut-2-enyl)carbamate
CID 71437553
tert-butyl N-[(Z)-3-fluoro-4-hydroxybut-2-enyl]carbamate;tert-butyl N-[(E)-3-fluoro-4-hydroxybut-2-enyl]carbamate;ethyl (Z)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate;ethyl (E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 160597909
2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoic acid
CID 154272806
tert-butyl N-[(Z)-4-azido-3-fluorobut-2-enyl]carbamate
CID 154734307
2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoic acid
CID 162625001
2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
CID 89421745
tert-butyl N-[2-(2-hydroxyethoxy)ethyl]carbamate;tert-butyl N-(2-propoxyethyl)carbamate;methane;methanesulfonyl chloride
CID 162247572
3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propyl methanesulfonate
CID 163276223
methyl (E)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 14539281
tert-butyl N-(3-bromoprop-2-enyl)carbamate
CID 173240519
[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl methanesulfonate
CID 15408661
tert-butyl N-[2-[methyl(methylsulfonyl)amino]ethyl]carbamate
CID 139270813

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-3-fluoro-4-hydroxybut-2-enyl]carbamate;[(E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl] methanesulfonate;methanesulfonyl chloride?
The IUPAC name of tert-butyl N-[(E)-3-fluoro-4-hydroxybut-2-enyl]carbamate;[(E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl] methanesulfonate;methanesulfonyl chloride (CID 159863410) is tert-butyl N-[(E)-3-fluoro-4-hydroxybut-2-enyl]carbamate;[(E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl] methanesulfonate;methanesulfonyl chloride.
What is the SMILES notation for tert-butyl N-[(E)-3-fluoro-4-hydroxybut-2-enyl]carbamate;[(E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl] methanesulfonate;methanesulfonyl chloride?
The canonical SMILES for tert-butyl N-[(E)-3-fluoro-4-hydroxybut-2-enyl]carbamate;[(E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl] methanesulfonate;methanesulfonyl chloride is CC(C)(C)OC(=O)NC/C=C(/F)CO.CC(C)(C)OC(=O)NC/C=C(/F)COS(C)(=O)=O.CS(=O)(=O)Cl.
What is the InChIKey of tert-butyl N-[(E)-3-fluoro-4-hydroxybut-2-enyl]carbamate;[(E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl] methanesulfonate;methanesulfonyl chloride?
The InChIKey is NRKWZEPWKCJACP-MTWYEYIRSA-N. The full InChI is InChI=1S/C10H18FNO5S.C9H16FNO3.CH3ClO2S/c1-10(2,3)17-9(13)12-6-5-8(11)7-16-18(4,14)15;1-9(2,3)14-8(13)11-5-4-7(10)6-12;1-5(2,3)4/h5H,6-7H2,1-4H3,(H,12,13);4,12H,5-6H2,1-3H3,(H,11,13);1H3/b8-5+;7-4+;.
What are the key properties of tert-butyl N-[(E)-3-fluoro-4-hydroxybut-2-enyl]carbamate;[(E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl] methanesulfonate;methanesulfonyl chloride?
tert-butyl N-[(E)-3-fluoro-4-hydroxybut-2-enyl]carbamate;[(E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl] methanesulfonate;methanesulfonyl chloride has a molecular weight of 603.10 g/mol, XLogP of 2.88, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-3-fluoro-4-hydroxybut-2-enyl]carbamate;[(E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl] methanesulfonate;methanesulfonyl chloride is sourced from PubChem (CID 159863410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).