benzyl N-(3-cyano-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)carbamate

C16H18N2O4S — CID 171936834

IUPACbenzyl N-(3-cyano-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)carbamate
SMILESN#CC1(NC(=O)OCc2ccccc2)CC2CCC(C1)S2(=O)=O
InChIInChI=1S/C16H18N2O4S/c17-11-16(8-13-6-7-14(9-16)23(13,20)21)18-15(19)22-10-12-4-2-1-3-5-12/h1-5,13-14H,6-10H2,(H,18,19)
InChIKeyJALNQXBIWQLPDJ-UHFFFAOYSA-N
MW334.40 g/mol
LogP1.91
Rot. Bonds3

About benzyl N-(3-cyano-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)carbamate

benzyl N-(3-cyano-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)carbamate (PubChem CID 171936834) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is benzyl N-(3-cyano-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-(3-cyano-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)carbamate
PubChem CID171936834
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Namebenzyl N-(3-cyano-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)carbamate
SMILESN#CC1(NC(=O)OCc2ccccc2)CC2CCC(C1)S2(=O)=O
InChIInChI=1S/C16H18N2O4S/c17-11-16(8-13-6-7-14(9-16)23(13,20)21)18-15(19)22-10-12-4-2-1-3-5-12/h1-5,13-14H,6-10H2,(H,18,19)
InChIKeyJALNQXBIWQLPDJ-UHFFFAOYSA-N
XLogP1.91
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl N-(3-cyano-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)carbamate with MolForge

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Related Compounds

benzyl N-[2-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)ethyl]carbamate
CID 171936859
3-(phenylmethoxycarbonylamino)-8-oxabicyclo[3.2.1]octane-3-carboxylic acid
CID 167724163
benzyl 1-cyano-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 21112384
benzyl N-[(1S,2S)-2-cyanocyclopentyl]carbamate
CID 23636183
benzyl N-[(1S)-2-hydroxy-1-methylcyclopentyl]carbamate
CID 57287930
3-benzyl-1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid
CID 167738824
benzyl N-(1-carbamoyl-2-phenylcyclopropyl)carbamate
CID 143923916
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
CID 118384306
CID 118384306
benzyl N-(3-carbamoyl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)carbamate
CID 171936817
benzyl N-(3-azabicyclo[4.1.0]heptan-6-yl)carbamate
CID 117045632

Frequently Asked Questions

What is the IUPAC name of benzyl N-(3-cyano-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)carbamate?
The IUPAC name of benzyl N-(3-cyano-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)carbamate (CID 171936834) is benzyl N-(3-cyano-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)carbamate.
What is the SMILES notation for benzyl N-(3-cyano-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)carbamate?
The canonical SMILES for benzyl N-(3-cyano-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)carbamate is N#CC1(NC(=O)OCc2ccccc2)CC2CCC(C1)S2(=O)=O.
What is the InChIKey of benzyl N-(3-cyano-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)carbamate?
The InChIKey is JALNQXBIWQLPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S/c17-11-16(8-13-6-7-14(9-16)23(13,20)21)18-15(19)22-10-12-4-2-1-3-5-12/h1-5,13-14H,6-10H2,(H,18,19).
What are the key properties of benzyl N-(3-cyano-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)carbamate?
benzyl N-(3-cyano-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)carbamate has a molecular weight of 334.40 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(3-cyano-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)carbamate is sourced from PubChem (CID 171936834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).