benzyl N-[2-[(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]carbamate

C23H26N2O5S — CID 98193021

IUPACbenzyl N-[2-[(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]carbamate
SMILESO=C(NCC(=O)N1[C@H]2CC[C@H]1CC(S(=O)(=O)c1ccccc1)C2)OCc1ccccc1
InChIInChI=1S/C23H26N2O5S/c26-22(15-24-23(27)30-16-17-7-3-1-4-8-17)25-18-11-12-19(25)14-21(13-18)31(28,29)20-9-5-2-6-10-20/h1-10,18-19,21H,11-16H2,(H,24,27)/t18-,19-/m0/s1
InChIKeyHFXVTDYWGUIVDW-OALUTQOASA-N
MW442.54 g/mol
LogP2.91
Rot. Bonds6

About benzyl N-[2-[(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]carbamate

benzyl N-[2-[(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]carbamate (PubChem CID 98193021) has the molecular formula C23H26N2O5S and a molecular weight of 442.54 g/mol. Its IUPAC name is benzyl N-[2-[(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]carbamate
PubChem CID98193021
Molecular FormulaC23H26N2O5S
Molecular Weight442.54 g/mol
Exact Mass442.16
IUPAC Namebenzyl N-[2-[(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]carbamate
SMILESO=C(NCC(=O)N1[C@H]2CC[C@H]1CC(S(=O)(=O)c1ccccc1)C2)OCc1ccccc1
InChIInChI=1S/C23H26N2O5S/c26-22(15-24-23(27)30-16-17-7-3-1-4-8-17)25-18-11-12-19(25)14-21(13-18)31(28,29)20-9-5-2-6-10-20/h1-10,18-19,21H,11-16H2,(H,24,27)/t18-,19-/m0/s1
InChIKeyHFXVTDYWGUIVDW-OALUTQOASA-N
XLogP2.91
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl N-[2-[(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]carbamate with MolForge

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Related Compounds

benzyl N-[2-oxo-2-[(1S,5S)-3-pyridin-2-yloxy-8-azabicyclo[3.2.1]octan-8-yl]ethyl]carbamate
CID 129357300
benzyl N-[2-(3-cyclohexylsulfonylazetidin-1-yl)-2-oxoethyl]carbamate
CID 90593963
1-[2-[(1S,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 97417310
benzyl N-[2-(3-aminopyrrolidin-1-yl)-2-oxoethyl]carbamate;hydrochloride
CID 126843068
1-[(1R,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 45268762
1-[(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-thiophen-2-ylethanone
CID 98193102
benzyl 3-(phenylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171936899
benzyl N-[2-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-2-oxoethyl]carbamate
CID 122273339
methyl 2-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoate
CID 90591494
benzyl N-[2-[3-(1-methylimidazol-2-yl)sulfonylazetidin-1-yl]-2-oxoethyl]carbamate
CID 91814583
1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(3-methoxyphenoxy)ethanone
CID 90591334
1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone
CID 90591349

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]carbamate?
The IUPAC name of benzyl N-[2-[(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]carbamate (CID 98193021) is benzyl N-[2-[(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]carbamate?
The canonical SMILES for benzyl N-[2-[(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]carbamate is O=C(NCC(=O)N1[C@H]2CC[C@H]1CC(S(=O)(=O)c1ccccc1)C2)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-[(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]carbamate?
The InChIKey is HFXVTDYWGUIVDW-OALUTQOASA-N. The full InChI is InChI=1S/C23H26N2O5S/c26-22(15-24-23(27)30-16-17-7-3-1-4-8-17)25-18-11-12-19(25)14-21(13-18)31(28,29)20-9-5-2-6-10-20/h1-10,18-19,21H,11-16H2,(H,24,27)/t18-,19-/m0/s1.
What are the key properties of benzyl N-[2-[(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]carbamate?
benzyl N-[2-[(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]carbamate has a molecular weight of 442.54 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 98193021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).