N-tert-butyl-N-[(3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]carbamate

C13H24NO4S- — CID 57373653

IUPACN-tert-butyl-N-[(3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]carbamate
SMILESCC(C)C[C@@H](C=CS(C)(=O)=O)N(C(=O)[O-])C(C)(C)C
InChIInChI=1S/C13H25NO4S/c1-10(2)9-11(7-8-19(6,17)18)14(12(15)16)13(3,4)5/h7-8,10-11H,9H2,1-6H3,(H,15,16)/p-1/t11-/m1/s1
InChIKeyYWIBNKQZEDBEAS-LLVKDONJSA-M
MW290.41 g/mol
LogP1.40
Rot. Bonds5

About N-tert-butyl-N-[(3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]carbamate

N-tert-butyl-N-[(3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]carbamate (PubChem CID 57373653) has the molecular formula C13H24NO4S- and a molecular weight of 290.41 g/mol. Its IUPAC name is N-tert-butyl-N-[(3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]carbamate.

Molecular Properties

Compound NameN-tert-butyl-N-[(3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]carbamate
PubChem CID57373653
Molecular FormulaC13H24NO4S-
Molecular Weight290.41 g/mol
Exact Mass290.14
IUPAC NameN-tert-butyl-N-[(3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]carbamate
SMILESCC(C)C[C@@H](C=CS(C)(=O)=O)N(C(=O)[O-])C(C)(C)C
InChIInChI=1S/C13H25NO4S/c1-10(2)9-11(7-8-19(6,17)18)14(12(15)16)13(3,4)5/h7-8,10-11H,9H2,1-6H3,(H,15,16)/p-1/t11-/m1/s1
InChIKeyYWIBNKQZEDBEAS-LLVKDONJSA-M
XLogP1.40
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]propanamide
CID 157320567
5-methyl-1-methylsulfonylhex-1-en-3-amine;hydrochloride
CID 53395510
(E,3S)-3-isocyanato-5-methyl-1-methylsulfonylhex-1-ene
CID 56849755
tert-butyl-[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]carbamic acid
CID 134561936
tert-butyl-[(2S,3R)-1-cyclohexyl-3-methylsulfonyloxybutan-2-yl]carbamic acid
CID 87303013
(Z,2S)-4-methylsulfonylbut-3-en-2-amine
CID 170718426
(2S)-3-methyl-2-[[(2S)-3-methyl-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxobutan-2-yl]carbamoylamino]butanoic acid
CID 56851329
dipotassium;N-ethyl-N-propan-2-ylpropan-2-amine;carbonate
CID 159108384
(1-azido-4-methylpentan-2-yl)-tert-butylcarbamic acid
CID 19820738
[(2S)-1-azido-4-methylpentan-2-yl]-tert-butylcarbamic acid
CID 54071129
(2S)-2-(diethylsulfamoylazaniumyl)-4-methylpentanoate
CID 28783956
1-aminopropan-2-yl(tert-butyl)carbamic acid
CID 18956038

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[(3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]carbamate?
The IUPAC name of N-tert-butyl-N-[(3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]carbamate (CID 57373653) is N-tert-butyl-N-[(3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]carbamate.
What is the SMILES notation for N-tert-butyl-N-[(3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]carbamate?
The canonical SMILES for N-tert-butyl-N-[(3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]carbamate is CC(C)C[C@@H](C=CS(C)(=O)=O)N(C(=O)[O-])C(C)(C)C.
What is the InChIKey of N-tert-butyl-N-[(3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]carbamate?
The InChIKey is YWIBNKQZEDBEAS-LLVKDONJSA-M. The full InChI is InChI=1S/C13H25NO4S/c1-10(2)9-11(7-8-19(6,17)18)14(12(15)16)13(3,4)5/h7-8,10-11H,9H2,1-6H3,(H,15,16)/p-1/t11-/m1/s1.
What are the key properties of N-tert-butyl-N-[(3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]carbamate?
N-tert-butyl-N-[(3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]carbamate has a molecular weight of 290.41 g/mol, XLogP of 1.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-[(3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]carbamate is sourced from PubChem (CID 57373653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).