tert-butyl N-[(1R,5S,6R,7R)-7-hydroxy-4-[(4-methoxyphenyl)methyl]-3-oxo-2-oxa-4-azabicyclo[3.2.1]octan-6-yl]carbamate

C19H26N2O6 — CID 11383360

IUPACtert-butyl N-[(1R,5S,6R,7R)-7-hydroxy-4-[(4-methoxyphenyl)methyl]-3-oxo-2-oxa-4-azabicyclo[3.2.1]octan-6-yl]carbamate
SMILESCOc1ccc(CN2C(=O)O[C@@H]3C[C@H]2[C@@H](NC(=O)OC(C)(C)C)[C@H]3O)cc1
InChIInChI=1S/C19H26N2O6/c1-19(2,3)27-17(23)20-15-13-9-14(16(15)22)26-18(24)21(13)10-11-5-7-12(25-4)8-6-11/h5-8,13-16,22H,9-10H2,1-4H3,(H,20,23)/t13-,14+,15+,16-/m0/s1
InChIKeyRIISZBABNZXZHR-JJXSEGSLSA-N
MW378.43 g/mol
LogP2.04
Rot. Bonds4

About tert-butyl N-[(1R,5S,6R,7R)-7-hydroxy-4-[(4-methoxyphenyl)methyl]-3-oxo-2-oxa-4-azabicyclo[3.2.1]octan-6-yl]carbamate

tert-butyl N-[(1R,5S,6R,7R)-7-hydroxy-4-[(4-methoxyphenyl)methyl]-3-oxo-2-oxa-4-azabicyclo[3.2.1]octan-6-yl]carbamate (PubChem CID 11383360) has the molecular formula C19H26N2O6 and a molecular weight of 378.43 g/mol. Its IUPAC name is tert-butyl N-[(1R,5S,6R,7R)-7-hydroxy-4-[(4-methoxyphenyl)methyl]-3-oxo-2-oxa-4-azabicyclo[3.2.1]octan-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,5S,6R,7R)-7-hydroxy-4-[(4-methoxyphenyl)methyl]-3-oxo-2-oxa-4-azabicyclo[3.2.1]octan-6-yl]carbamate
PubChem CID11383360
Molecular FormulaC19H26N2O6
Molecular Weight378.43 g/mol
Exact Mass378.18
IUPAC Nametert-butyl N-[(1R,5S,6R,7R)-7-hydroxy-4-[(4-methoxyphenyl)methyl]-3-oxo-2-oxa-4-azabicyclo[3.2.1]octan-6-yl]carbamate
SMILESCOc1ccc(CN2C(=O)O[C@@H]3C[C@H]2[C@@H](NC(=O)OC(C)(C)C)[C@H]3O)cc1
InChIInChI=1S/C19H26N2O6/c1-19(2,3)27-17(23)20-15-13-9-14(16(15)22)26-18(24)21(13)10-11-5-7-12(25-4)8-6-11/h5-8,13-16,22H,9-10H2,1-4H3,(H,20,23)/t13-,14+,15+,16-/m0/s1
InChIKeyRIISZBABNZXZHR-JJXSEGSLSA-N
XLogP2.04
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(1R,5S,6R,7R)-7-hydroxy-4-[(4-methoxyphenyl)methyl]-3-oxo-2-oxa-4-azabicyclo[3.2.1]octan-6-yl]carbamate with MolForge

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Related Compounds

tert-butyl 1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate
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tert-butyl N-[(3S)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 53256445
methyl (3S,4S)-1-[(4-methoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate
CID 73013256
tert-butyl N-[3-[(4-methoxyphenyl)methylamino]cyclobutyl]carbamate
CID 103759298
tert-butyl N-[(3S)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 22868936
(4S)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid
CID 96663913
(4S,5S)-3-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-1,3-oxazolidine-5-carboxylic acid
CID 129249020
tert-butyl N-[1-[(4-methoxyphenyl)methyl]-6-oxopiperidin-3-yl]carbamate;tert-butyl N-[1-[(4-methoxyphenyl)methyl]-6-sulfanylidenepiperidin-3-yl]carbamate
CID 159316306
tert-butyl (2R,3S)-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate
CID 13471482
methyl (3R)-5-[(4-methoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydrothieno[3,2-c]pyridine-7-carboxylate
CID 175156756
tert-butyl N-[[4-[[(2S,3R)-2-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-1-yl]methyl]phenyl]methyl]carbamate
CID 101473640
methyl 2-[(4S)-3-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]acetate;sulfane
CID 159731905

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,5S,6R,7R)-7-hydroxy-4-[(4-methoxyphenyl)methyl]-3-oxo-2-oxa-4-azabicyclo[3.2.1]octan-6-yl]carbamate?
The IUPAC name of tert-butyl N-[(1R,5S,6R,7R)-7-hydroxy-4-[(4-methoxyphenyl)methyl]-3-oxo-2-oxa-4-azabicyclo[3.2.1]octan-6-yl]carbamate (CID 11383360) is tert-butyl N-[(1R,5S,6R,7R)-7-hydroxy-4-[(4-methoxyphenyl)methyl]-3-oxo-2-oxa-4-azabicyclo[3.2.1]octan-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,5S,6R,7R)-7-hydroxy-4-[(4-methoxyphenyl)methyl]-3-oxo-2-oxa-4-azabicyclo[3.2.1]octan-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,5S,6R,7R)-7-hydroxy-4-[(4-methoxyphenyl)methyl]-3-oxo-2-oxa-4-azabicyclo[3.2.1]octan-6-yl]carbamate is COc1ccc(CN2C(=O)O[C@@H]3C[C@H]2[C@@H](NC(=O)OC(C)(C)C)[C@H]3O)cc1.
What is the InChIKey of tert-butyl N-[(1R,5S,6R,7R)-7-hydroxy-4-[(4-methoxyphenyl)methyl]-3-oxo-2-oxa-4-azabicyclo[3.2.1]octan-6-yl]carbamate?
The InChIKey is RIISZBABNZXZHR-JJXSEGSLSA-N. The full InChI is InChI=1S/C19H26N2O6/c1-19(2,3)27-17(23)20-15-13-9-14(16(15)22)26-18(24)21(13)10-11-5-7-12(25-4)8-6-11/h5-8,13-16,22H,9-10H2,1-4H3,(H,20,23)/t13-,14+,15+,16-/m0/s1.
What are the key properties of tert-butyl N-[(1R,5S,6R,7R)-7-hydroxy-4-[(4-methoxyphenyl)methyl]-3-oxo-2-oxa-4-azabicyclo[3.2.1]octan-6-yl]carbamate?
tert-butyl N-[(1R,5S,6R,7R)-7-hydroxy-4-[(4-methoxyphenyl)methyl]-3-oxo-2-oxa-4-azabicyclo[3.2.1]octan-6-yl]carbamate has a molecular weight of 378.43 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,5S,6R,7R)-7-hydroxy-4-[(4-methoxyphenyl)methyl]-3-oxo-2-oxa-4-azabicyclo[3.2.1]octan-6-yl]carbamate is sourced from PubChem (CID 11383360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).