ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carboxylate

C16H27NO6S — CID 171936530

IUPACethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carboxylate
SMILESCCOC(=O)C1(NC(=O)OC(C)(C)C)CC2CCCC(C1)S2(=O)=O
InChIInChI=1S/C16H27NO6S/c1-5-22-13(18)16(17-14(19)23-15(2,3)4)9-11-7-6-8-12(10-16)24(11,20)21/h11-12H,5-10H2,1-4H3,(H,17,19)
InChIKeyJBIBHVGLPMWAMY-UHFFFAOYSA-N
MW361.46 g/mol
LogP1.94
Rot. Bonds3

About ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carboxylate

ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 171936530) has the molecular formula C16H27NO6S and a molecular weight of 361.46 g/mol. Its IUPAC name is ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carboxylate
PubChem CID171936530
Molecular FormulaC16H27NO6S
Molecular Weight361.46 g/mol
Exact Mass361.16
IUPAC Nameethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carboxylate
SMILESCCOC(=O)C1(NC(=O)OC(C)(C)C)CC2CCCC(C1)S2(=O)=O
InChIInChI=1S/C16H27NO6S/c1-5-22-13(18)16(17-14(19)23-15(2,3)4)9-11-7-6-8-12(10-16)24(11,20)21/h11-12H,5-10H2,1-4H3,(H,17,19)
InChIKeyJBIBHVGLPMWAMY-UHFFFAOYSA-N
XLogP1.94
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carboxylate with MolForge

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Related Compounds

methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octane-3-carboxylate
CID 171936546
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxabicyclo[3.1.0]hexane-3-carboxylate
CID 24729717
ethyl 3,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 170909922
ethyl 3-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate
CID 134311846
trans-ethyl (1S,3R)-3-iodo-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 101222822
ethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyloxycyclobutane-1-carboxylate
CID 134303828
ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-4-carboxylate
CID 67520206
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-9-thiabicyclo[3.3.1]nonane-3-carboxylate
CID 171936553
4-[3-ethoxycarbonyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]oxybenzoic acid
CID 58404377
diethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pentylpyrrolidine-2,4-dicarboxylate
CID 22369528
ethyl (2R,3S,5S)-5-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[2.2]pentane-2-carboxylate
CID 10924119
ethyl (2R,3R,5S)-5-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[2.2]pentane-2-carboxylate
CID 11044328

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carboxylate (CID 171936530) is ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carboxylate is CCOC(=O)C1(NC(=O)OC(C)(C)C)CC2CCCC(C1)S2(=O)=O.
What is the InChIKey of ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is JBIBHVGLPMWAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO6S/c1-5-22-13(18)16(17-14(19)23-15(2,3)4)9-11-7-6-8-12(10-16)24(11,20)21/h11-12H,5-10H2,1-4H3,(H,17,19).
What are the key properties of ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carboxylate?
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 361.46 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 171936530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).