tert-butyl N-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)oxymethyl]-1-bicyclo[2.2.1]heptanyl]carbamate

C15H27NO4S — CID 163818123

IUPACtert-butyl N-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)oxymethyl]-1-bicyclo[2.2.1]heptanyl]carbamate
SMILESC=S(C)(=O)OCC12CCC(NC(=O)OC(C)(C)C)(CC1)C2
InChIInChI=1S/C15H27NO4S/c1-13(2,3)20-12(17)16-15-8-6-14(10-15,7-9-15)11-19-21(4,5)18/h4,6-11H2,1-3,5H3,(H,16,17)
InChIKeyNTBRKDKKVYREID-UHFFFAOYSA-N
MW317.45 g/mol
LogP2.49
Rot. Bonds4

About tert-butyl N-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)oxymethyl]-1-bicyclo[2.2.1]heptanyl]carbamate

tert-butyl N-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)oxymethyl]-1-bicyclo[2.2.1]heptanyl]carbamate (PubChem CID 163818123) has the molecular formula C15H27NO4S and a molecular weight of 317.45 g/mol. Its IUPAC name is tert-butyl N-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)oxymethyl]-1-bicyclo[2.2.1]heptanyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)oxymethyl]-1-bicyclo[2.2.1]heptanyl]carbamate
PubChem CID163818123
Molecular FormulaC15H27NO4S
Molecular Weight317.45 g/mol
Exact Mass317.17
IUPAC Nametert-butyl N-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)oxymethyl]-1-bicyclo[2.2.1]heptanyl]carbamate
SMILESC=S(C)(=O)OCC12CCC(NC(=O)OC(C)(C)C)(CC1)C2
InChIInChI=1S/C15H27NO4S/c1-13(2,3)20-12(17)16-15-8-6-14(10-15,7-9-15)11-19-21(4,5)18/h4,6-11H2,1-3,5H3,(H,16,17)
InChIKeyNTBRKDKKVYREID-UHFFFAOYSA-N
XLogP2.49
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.45
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]ethanesulfonic acid
CID 149160052
[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]methyl 4-(trifluoromethyl)benzenesulfonate
CID 134330597
tert-butyl N-(4-amino-1-bicyclo[2.2.1]heptanyl)carbamate;hydrochloride
CID 134819026
tert-butyl N-[(1R,5S)-5-amino-1-bicyclo[3.2.1]octanyl]carbamate
CID 95396658
[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl] methanesulfonate
CID 175968512
tert-butyl N-[3-(2-amino-2-oxoethyl)-1-bicyclo[1.1.1]pentanyl]carbamate
CID 146204169
tert-butyl N-[3-(acetamidomethyl)-1-bicyclo[1.1.1]pentanyl]carbamate
CID 169150003
4-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.1.1]hexane-1-carboxylic acid
CID 25324806
tert-butyl N-[3-(aminomethylsulfonyl)-1-bicyclo[1.1.1]pentanyl]carbamate
CID 156832537
[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxabicyclo[2.1.1]hexan-4-yl]methyl methanesulfonate
CID 164902219
[2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dioxan-5-yl]methyl methanesulfonate
CID 86661783
4-methoxycarbonylbicyclo[2.2.1]heptane-1-carboxylic acid;methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]heptane-1-carboxylate
CID 161182407

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)oxymethyl]-1-bicyclo[2.2.1]heptanyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)oxymethyl]-1-bicyclo[2.2.1]heptanyl]carbamate (CID 163818123) is tert-butyl N-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)oxymethyl]-1-bicyclo[2.2.1]heptanyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)oxymethyl]-1-bicyclo[2.2.1]heptanyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)oxymethyl]-1-bicyclo[2.2.1]heptanyl]carbamate is C=S(C)(=O)OCC12CCC(NC(=O)OC(C)(C)C)(CC1)C2.
What is the InChIKey of tert-butyl N-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)oxymethyl]-1-bicyclo[2.2.1]heptanyl]carbamate?
The InChIKey is NTBRKDKKVYREID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO4S/c1-13(2,3)20-12(17)16-15-8-6-14(10-15,7-9-15)11-19-21(4,5)18/h4,6-11H2,1-3,5H3,(H,16,17).
What are the key properties of tert-butyl N-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)oxymethyl]-1-bicyclo[2.2.1]heptanyl]carbamate?
tert-butyl N-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)oxymethyl]-1-bicyclo[2.2.1]heptanyl]carbamate has a molecular weight of 317.45 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)oxymethyl]-1-bicyclo[2.2.1]heptanyl]carbamate is sourced from PubChem (CID 163818123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).