benzyl [(1R)-1-[(2S,3S)-2-[(1S)-1-(methylcarbamoyloxy)ethyl]-4-oxoazetidin-3-yl]ethyl] carbonate

C17H22N2O6 — CID 23259043

IUPACbenzyl [(1R)-1-[(2S,3S)-2-[(1S)-1-(methylcarbamoyloxy)ethyl]-4-oxoazetidin-3-yl]ethyl] carbonate
SMILESCNC(=O)O[C@@H](C)[C@H]1NC(=O)[C@@H]1[C@@H](C)OC(=O)OCc1ccccc1
InChIInChI=1S/C17H22N2O6/c1-10(25-17(22)23-9-12-7-5-4-6-8-12)13-14(19-15(13)20)11(2)24-16(21)18-3/h4-8,10-11,13-14H,9H2,1-3H3,(H,18,21)(H,19,20)/t10-,11+,13-,14-/m1/s1
InChIKeyKQTOVTUSOBDRNJ-ZMJPVWNMSA-N
MW350.37 g/mol
LogP1.59
Rot. Bonds6

About benzyl [(1R)-1-[(2S,3S)-2-[(1S)-1-(methylcarbamoyloxy)ethyl]-4-oxoazetidin-3-yl]ethyl] carbonate

benzyl [(1R)-1-[(2S,3S)-2-[(1S)-1-(methylcarbamoyloxy)ethyl]-4-oxoazetidin-3-yl]ethyl] carbonate (PubChem CID 23259043) has the molecular formula C17H22N2O6 and a molecular weight of 350.37 g/mol. Its IUPAC name is benzyl [(1R)-1-[(2S,3S)-2-[(1S)-1-(methylcarbamoyloxy)ethyl]-4-oxoazetidin-3-yl]ethyl] carbonate.

Molecular Properties

Compound Namebenzyl [(1R)-1-[(2S,3S)-2-[(1S)-1-(methylcarbamoyloxy)ethyl]-4-oxoazetidin-3-yl]ethyl] carbonate
PubChem CID23259043
Molecular FormulaC17H22N2O6
Molecular Weight350.37 g/mol
Exact Mass350.15
IUPAC Namebenzyl [(1R)-1-[(2S,3S)-2-[(1S)-1-(methylcarbamoyloxy)ethyl]-4-oxoazetidin-3-yl]ethyl] carbonate
SMILESCNC(=O)O[C@@H](C)[C@H]1NC(=O)[C@@H]1[C@@H](C)OC(=O)OCc1ccccc1
InChIInChI=1S/C17H22N2O6/c1-10(25-17(22)23-9-12-7-5-4-6-8-12)13-14(19-15(13)20)11(2)24-16(21)18-3/h4-8,10-11,13-14H,9H2,1-3H3,(H,18,21)(H,19,20)/t10-,11+,13-,14-/m1/s1
InChIKeyKQTOVTUSOBDRNJ-ZMJPVWNMSA-N
XLogP1.59
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze benzyl [(1R)-1-[(2S,3S)-2-[(1S)-1-(methylcarbamoyloxy)ethyl]-4-oxoazetidin-3-yl]ethyl] carbonate with MolForge

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Related Compounds

Acetic acid (2S,3S)-3-((S)-2-benzyloxycarbonylamino-4-methyl-pentanoylamino)-4-oxo-azetidin-2-yl ester
CID 11703830
[(S)-1-((2S,3S)-2-tert-Butoxy-4-oxo-azetidin-3-ylcarbamoyl)-2-phenyl-ethyl]-carbamic acid benzyl ester
CID 18395047
[(S)-1-((2S,3S)-2-Isobutoxy-4-oxo-azetidin-3-ylcarbamoyl)-2-phenyl-ethyl]-carbamic acid benzyl ester
CID 18395048
Acetic acid (2S,3S)-3-[(1-benzyloxycarbonylamino-cyclohexanecarbonyl)-amino]-4-oxo-azetidin-2-yl ester
CID 10431266
Acetic acid (2S,3S)-3-[(1-benzyloxycarbonylamino-cyclopentanecarbonyl)-amino]-4-oxo-azetidin-2-yl ester
CID 44304563
2-((2S,3S)-2-Acetoxy-4-oxo-azetidin-3-ylcarbamoyl)-pyrrolidine-1-carboxylic acid benzyl ester
CID 44304591
Acetic acid (1S,2S,4R)-3-[(2-benzyloxycarbonylamino-cyclohexanecarbonyl)-amino]-4-oxo-azetidin-2-yl ester
CID 44304610
2-((2S,3S)-2-Acetoxy-4-oxo-azetidin-3-ylcarbamoyl)-piperidine-1-carboxylic acid benzyl ester
CID 44304611
benzyl N-[1-[[1-(2,2-diethoxyethylamino)-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 44353606
benzyl N-[1-[[1-(2,2-dimethoxyethylamino)-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 44353818
Acetic acid (2S,3S)-3-{[(R)-2-((S)-benzyloxycarbonylamino)-cyclopentanecarbonyl]-amino}-4-oxo-azetidin-2-yl ester
CID 44304634
{(S)-2-tert-Butoxy-1-[(R)-1-((R)-1-formyl-3-methyl-butylcarbamoyl)-3-methyl-butylcarbamoyl]-ethyl}-carbamic acid benzyl ester
CID 44367238

Frequently Asked Questions

What is the IUPAC name of benzyl [(1R)-1-[(2S,3S)-2-[(1S)-1-(methylcarbamoyloxy)ethyl]-4-oxoazetidin-3-yl]ethyl] carbonate?
The IUPAC name of benzyl [(1R)-1-[(2S,3S)-2-[(1S)-1-(methylcarbamoyloxy)ethyl]-4-oxoazetidin-3-yl]ethyl] carbonate (CID 23259043) is benzyl [(1R)-1-[(2S,3S)-2-[(1S)-1-(methylcarbamoyloxy)ethyl]-4-oxoazetidin-3-yl]ethyl] carbonate.
What is the SMILES notation for benzyl [(1R)-1-[(2S,3S)-2-[(1S)-1-(methylcarbamoyloxy)ethyl]-4-oxoazetidin-3-yl]ethyl] carbonate?
The canonical SMILES for benzyl [(1R)-1-[(2S,3S)-2-[(1S)-1-(methylcarbamoyloxy)ethyl]-4-oxoazetidin-3-yl]ethyl] carbonate is CNC(=O)O[C@@H](C)[C@H]1NC(=O)[C@@H]1[C@@H](C)OC(=O)OCc1ccccc1.
What is the InChIKey of benzyl [(1R)-1-[(2S,3S)-2-[(1S)-1-(methylcarbamoyloxy)ethyl]-4-oxoazetidin-3-yl]ethyl] carbonate?
The InChIKey is KQTOVTUSOBDRNJ-ZMJPVWNMSA-N. The full InChI is InChI=1S/C17H22N2O6/c1-10(25-17(22)23-9-12-7-5-4-6-8-12)13-14(19-15(13)20)11(2)24-16(21)18-3/h4-8,10-11,13-14H,9H2,1-3H3,(H,18,21)(H,19,20)/t10-,11+,13-,14-/m1/s1.
What are the key properties of benzyl [(1R)-1-[(2S,3S)-2-[(1S)-1-(methylcarbamoyloxy)ethyl]-4-oxoazetidin-3-yl]ethyl] carbonate?
benzyl [(1R)-1-[(2S,3S)-2-[(1S)-1-(methylcarbamoyloxy)ethyl]-4-oxoazetidin-3-yl]ethyl] carbonate has a molecular weight of 350.37 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl [(1R)-1-[(2S,3S)-2-[(1S)-1-(methylcarbamoyloxy)ethyl]-4-oxoazetidin-3-yl]ethyl] carbonate is sourced from PubChem (CID 23259043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).