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

C16H21NO5 — CID 70460094

IUPACbenzyl [(1R)-1-[(2S,3S)-2-(1-hydroxypropan-2-yl)-4-oxoazetidin-3-yl]ethyl] carbonate
SMILESCC(CO)[C@@H]1NC(=O)[C@@H]1[C@@H](C)OC(=O)OCc1ccccc1
InChIInChI=1S/C16H21NO5/c1-10(8-18)14-13(15(19)17-14)11(2)22-16(20)21-9-12-6-4-3-5-7-12/h3-7,10-11,13-14,18H,8-9H2,1-2H3,(H,17,19)/t10?,11-,13-,14+/m1/s1
InChIKeyDSJQGJBXORHXJJ-JPKGXWPVSA-N
MW307.35 g/mol
LogP1.47
Rot. Bonds6

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

benzyl [(1R)-1-[(2S,3S)-2-(1-hydroxypropan-2-yl)-4-oxoazetidin-3-yl]ethyl] carbonate (PubChem CID 70460094) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is benzyl [(1R)-1-[(2S,3S)-2-(1-hydroxypropan-2-yl)-4-oxoazetidin-3-yl]ethyl] carbonate.

Molecular Properties

Compound Namebenzyl [(1R)-1-[(2S,3S)-2-(1-hydroxypropan-2-yl)-4-oxoazetidin-3-yl]ethyl] carbonate
PubChem CID70460094
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Namebenzyl [(1R)-1-[(2S,3S)-2-(1-hydroxypropan-2-yl)-4-oxoazetidin-3-yl]ethyl] carbonate
SMILESCC(CO)[C@@H]1NC(=O)[C@@H]1[C@@H](C)OC(=O)OCc1ccccc1
InChIInChI=1S/C16H21NO5/c1-10(8-18)14-13(15(19)17-14)11(2)22-16(20)21-9-12-6-4-3-5-7-12/h3-7,10-11,13-14,18H,8-9H2,1-2H3,(H,17,19)/t10?,11-,13-,14+/m1/s1
InChIKeyDSJQGJBXORHXJJ-JPKGXWPVSA-N
XLogP1.47
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

benzyl 1-[2-(1-hydroxy-2-methyl-3-phenylbutan-2-yl)-4-oxoazetidin-3-yl]ethyl carbonate
CID 74001429
benzyl [(1R)-1-[(3S,4S)-2-oxo-4-[(1S)-2-oxocyclohexyl]azetidin-3-yl]ethyl] carbonate
CID 177466679
2-[4-oxo-3-(1-phenylmethoxyethyl)azetidin-2-yl]propanoic acid
CID 19933355
tert-butyl 2-[(2S,3S)-2-[(2R)-1-hydroxypropan-2-yl]-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidin-1-yl]acetate
CID 139757968
benzyl 1-propan-2-yloxyethyl carbonate
CID 118149586
[(1S)-1-[(2R,3S)-2-(2-hydroxyethyl)-4-oxoazetidin-3-yl]ethyl] (4-nitrophenyl)methyl carbonate
CID 56606203
benzyl 2-[3-(1-fluoroethyl)-4-oxoazetidin-2-yl]acetate
CID 13471581
benzyl (2R)-3-hydroxy-2-methylpropanoate
CID 102381310
(4-nitrophenyl)methyl [(1R)-1-[(3S,4S)-2-oxo-4-(3-pyridin-2-yl-3-sulfanylidenepropyl)azetidin-3-yl]ethyl] carbonate
CID 22870943
benzyl 1-[(2S,3S)-1-[bis(4-methoxyphenyl)methyl]-2-(1-chloropropan-2-yl)-4-oxoazetidin-3-yl]ethyl carbonate
CID 70356313
(2S,3S)-2-[(1S)-1-(methylcarbamoyloxy)ethyl]-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidine-1-sulfonate
CID 23259058
2-phenylmethoxycarbonyloxybutanoic acid
CID 126720889

Frequently Asked Questions

What is the IUPAC name of benzyl [(1R)-1-[(2S,3S)-2-(1-hydroxypropan-2-yl)-4-oxoazetidin-3-yl]ethyl] carbonate?
The IUPAC name of benzyl [(1R)-1-[(2S,3S)-2-(1-hydroxypropan-2-yl)-4-oxoazetidin-3-yl]ethyl] carbonate (CID 70460094) is benzyl [(1R)-1-[(2S,3S)-2-(1-hydroxypropan-2-yl)-4-oxoazetidin-3-yl]ethyl] carbonate.
What is the SMILES notation for benzyl [(1R)-1-[(2S,3S)-2-(1-hydroxypropan-2-yl)-4-oxoazetidin-3-yl]ethyl] carbonate?
The canonical SMILES for benzyl [(1R)-1-[(2S,3S)-2-(1-hydroxypropan-2-yl)-4-oxoazetidin-3-yl]ethyl] carbonate is CC(CO)[C@@H]1NC(=O)[C@@H]1[C@@H](C)OC(=O)OCc1ccccc1.
What is the InChIKey of benzyl [(1R)-1-[(2S,3S)-2-(1-hydroxypropan-2-yl)-4-oxoazetidin-3-yl]ethyl] carbonate?
The InChIKey is DSJQGJBXORHXJJ-JPKGXWPVSA-N. The full InChI is InChI=1S/C16H21NO5/c1-10(8-18)14-13(15(19)17-14)11(2)22-16(20)21-9-12-6-4-3-5-7-12/h3-7,10-11,13-14,18H,8-9H2,1-2H3,(H,17,19)/t10?,11-,13-,14+/m1/s1.
What are the key properties of benzyl [(1R)-1-[(2S,3S)-2-(1-hydroxypropan-2-yl)-4-oxoazetidin-3-yl]ethyl] carbonate?
benzyl [(1R)-1-[(2S,3S)-2-(1-hydroxypropan-2-yl)-4-oxoazetidin-3-yl]ethyl] carbonate has a molecular weight of 307.35 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl [(1R)-1-[(2S,3S)-2-(1-hydroxypropan-2-yl)-4-oxoazetidin-3-yl]ethyl] carbonate is sourced from PubChem (CID 70460094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).