methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octane-3-carboxylate

C14H23NO6S — CID 171936546

IUPACmethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octane-3-carboxylate
SMILESCOC(=O)C1(NC(=O)OC(C)(C)C)CC2CCC(C1)S2(=O)=O
InChIInChI=1S/C14H23NO6S/c1-13(2,3)21-12(17)15-14(11(16)20-4)7-9-5-6-10(8-14)22(9,18)19/h9-10H,5-8H2,1-4H3,(H,15,17)
InChIKeyASKCZZVKTMTRSJ-UHFFFAOYSA-N
MW333.41 g/mol
LogP1.16
Rot. Bonds2

About methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octane-3-carboxylate

methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 171936546) has the molecular formula C14H23NO6S and a molecular weight of 333.41 g/mol. Its IUPAC name is methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octane-3-carboxylate
PubChem CID171936546
Molecular FormulaC14H23NO6S
Molecular Weight333.41 g/mol
Exact Mass333.12
IUPAC Namemethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octane-3-carboxylate
SMILESCOC(=O)C1(NC(=O)OC(C)(C)C)CC2CCC(C1)S2(=O)=O
InChIInChI=1S/C14H23NO6S/c1-13(2,3)21-12(17)15-14(11(16)20-4)7-9-5-6-10(8-14)22(9,18)19/h9-10H,5-8H2,1-4H3,(H,15,17)
InChIKeyASKCZZVKTMTRSJ-UHFFFAOYSA-N
XLogP1.16
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octane-3-carboxylate with MolForge

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Related Compounds

ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carboxylate
CID 171936530
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-9-thiabicyclo[3.3.1]nonane-3-carboxylate
CID 171936553
cis-trimethyl (1S,2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1,2,4-tricarboxylate
CID 10618437
methyl (1R,5R)-6,6-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-3-carboxylate
CID 124634842
methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylate
CID 59614777
methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyloxycyclobutane-1-carboxylate
CID 135349998
methyl 3-(cyanomethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate
CID 135396184
9-O-tert-butyl 7-O-methyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate
CID 171936560
methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-sulfanylpentyl)cyclobutane-1-carboxylate
CID 56975317
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxabicyclo[3.1.0]hexane-3-carboxylate
CID 24729717
(1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxabicyclo[3.1.0]hexane-3-carboxylic acid
CID 98172538
methyl (1S)-2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 59963702

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octane-3-carboxylate (CID 171936546) is methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octane-3-carboxylate is COC(=O)C1(NC(=O)OC(C)(C)C)CC2CCC(C1)S2(=O)=O.
What is the InChIKey of methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is ASKCZZVKTMTRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO6S/c1-13(2,3)21-12(17)15-14(11(16)20-4)7-9-5-6-10(8-14)22(9,18)19/h9-10H,5-8H2,1-4H3,(H,15,17).
What are the key properties of methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octane-3-carboxylate?
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 333.41 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 171936546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).