benzyl N-[[(1S,5S)-5-methyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl]carbamate

C17H19NO4 — CID 98100448

IUPACbenzyl N-[[(1S,5S)-5-methyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl]carbamate
SMILESC[C@@]12C=C[C@](CNC(=O)OCc3ccccc3)(CC(=O)C1)O2
InChIInChI=1S/C17H19NO4/c1-16-7-8-17(22-16,10-14(19)9-16)12-18-15(20)21-11-13-5-3-2-4-6-13/h2-8H,9-12H2,1H3,(H,18,20)/t16-,17-/m1/s1
InChIKeyKIIANTVSZAMHOV-IAGOWNOFSA-N
MW301.34 g/mol
LogP2.36
Rot. Bonds4

About benzyl N-[[(1S,5S)-5-methyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl]carbamate

benzyl N-[[(1S,5S)-5-methyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl]carbamate (PubChem CID 98100448) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is benzyl N-[[(1S,5S)-5-methyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[(1S,5S)-5-methyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl]carbamate
PubChem CID98100448
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Namebenzyl N-[[(1S,5S)-5-methyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl]carbamate
SMILESC[C@@]12C=C[C@](CNC(=O)OCc3ccccc3)(CC(=O)C1)O2
InChIInChI=1S/C17H19NO4/c1-16-7-8-17(22-16,10-14(19)9-16)12-18-15(20)21-11-13-5-3-2-4-6-13/h2-8H,9-12H2,1H3,(H,18,20)/t16-,17-/m1/s1
InChIKeyKIIANTVSZAMHOV-IAGOWNOFSA-N
XLogP2.36
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl N-[[(1S,5S)-5-methyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl]carbamate with MolForge

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Related Compounds

benzyl N-[[(1S,5R)-5-methyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl]carbamate
CID 7057340
benzyl N-[(3-amino-1-methylcyclobutyl)methyl]carbamate
CID 135396711
benzyl N-[(3-methylazetidin-3-yl)methyl]carbamate;hydrochloride
CID 131638009
benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569
benzyl N-[[2,2-dimethyl-5-(phenylmethoxycarbonylaminomethyl)-1,3-dioxolan-4-yl]methyl]carbamate
CID 563810
1-(phenylmethoxycarbonylaminomethyl)cyclopentane-1-carboxylic acid
CID 69223765
benzyl N-[(1-aminocycloheptyl)methyl]carbamate
CID 66523425
4-(phenylmethoxycarbonylaminomethyl)oxane-4-carboxylic acid
CID 91667078
ethyl 1-(phenylmethoxycarbonylaminomethyl)cyclopropane-1-carboxylate
CID 139907855
trans-(1R,3S)-2,2-dimethyl-3-(phenylmethoxycarbonylaminomethyl)cyclopropane-1-carboxylic acid
CID 167717134
benzyl N-[(1-fluoro-3-methylcyclobutyl)methyl]carbamate
CID 167714380
benzyl N-[(2,2,3-trimethylcyclopropyl)methyl]carbamate
CID 71102274

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[(1S,5S)-5-methyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl]carbamate?
The IUPAC name of benzyl N-[[(1S,5S)-5-methyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl]carbamate (CID 98100448) is benzyl N-[[(1S,5S)-5-methyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[(1S,5S)-5-methyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl]carbamate?
The canonical SMILES for benzyl N-[[(1S,5S)-5-methyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl]carbamate is C[C@@]12C=C[C@](CNC(=O)OCc3ccccc3)(CC(=O)C1)O2.
What is the InChIKey of benzyl N-[[(1S,5S)-5-methyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl]carbamate?
The InChIKey is KIIANTVSZAMHOV-IAGOWNOFSA-N. The full InChI is InChI=1S/C17H19NO4/c1-16-7-8-17(22-16,10-14(19)9-16)12-18-15(20)21-11-13-5-3-2-4-6-13/h2-8H,9-12H2,1H3,(H,18,20)/t16-,17-/m1/s1.
What are the key properties of benzyl N-[[(1S,5S)-5-methyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl]carbamate?
benzyl N-[[(1S,5S)-5-methyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl]carbamate has a molecular weight of 301.34 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[(1S,5S)-5-methyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl]carbamate is sourced from PubChem (CID 98100448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).