[(2S,3S)-2-[(1R)-1,2-dihydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamic acid

C15H20N2O7 — CID 18601869

IUPAC[(2S,3S)-2-[(1R)-1,2-dihydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamic acid
SMILESCOc1ccc(CN2C(=O)[C@@H](NC(=O)O)[C@H]2[C@@H](O)CO)c(OC)c1
InChIInChI=1S/C15H20N2O7/c1-23-9-4-3-8(11(5-9)24-2)6-17-13(10(19)7-18)12(14(17)20)16-15(21)22/h3-5,10,12-13,16,18-19H,6-7H2,1-2H3,(H,21,22)/t10-,12-,13+/m0/s1
InChIKeyVQIBBORMKXEUHW-WCFLWFBJSA-N
MW340.33 g/mol
LogP-0.60
Rot. Bonds7

About [(2S,3S)-2-[(1R)-1,2-dihydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamic acid

[(2S,3S)-2-[(1R)-1,2-dihydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamic acid (PubChem CID 18601869) has the molecular formula C15H20N2O7 and a molecular weight of 340.33 g/mol. Its IUPAC name is [(2S,3S)-2-[(1R)-1,2-dihydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(2S,3S)-2-[(1R)-1,2-dihydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamic acid
PubChem CID18601869
Molecular FormulaC15H20N2O7
Molecular Weight340.33 g/mol
Exact Mass340.13
IUPAC Name[(2S,3S)-2-[(1R)-1,2-dihydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamic acid
SMILESCOc1ccc(CN2C(=O)[C@@H](NC(=O)O)[C@H]2[C@@H](O)CO)c(OC)c1
InChIInChI=1S/C15H20N2O7/c1-23-9-4-3-8(11(5-9)24-2)6-17-13(10(19)7-18)12(14(17)20)16-15(21)22/h3-5,10,12-13,16,18-19H,6-7H2,1-2H3,(H,21,22)/t10-,12-,13+/m0/s1
InChIKeyVQIBBORMKXEUHW-WCFLWFBJSA-N
XLogP-0.60
TPSA128.56 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 5-0.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl-[(2R,3R)-2-[(1S)-1,2-dihydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamic acid
CID 54110712
N-[1-[(2,4-dimethoxyphenyl)methyl]-2-(hydroxymethyl)-4-oxoazetidin-3-yl]acetamide
CID 21244479
[(2S,3S)-3-tert-butyl-2-[(1R)-1,2-dihydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamic acid
CID 70430826
[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxoazetidin-3-yl]carbamic acid
CID 118393729
[(2R,3R)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]carbamic acid
CID 18601858
methyl 1-[(2,4-dimethoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidine-2-carboxylate
CID 23470103
benzyl N-[(2R,3S)-2-(aminomethyl)-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamate
CID 118411324
benzyl N-[(2S,3R)-2-(benzamidomethyl)-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamate
CID 54224126
butyl 1-[(2,4-dimethoxyphenyl)methyl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-2-carboxylate
CID 14230559
benzyl N-[(2S,3R)-2-[(carbamoylamino)methyl]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamate
CID 54088903
[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-2-yl] hydrogen carbonate
CID 70448396
methyl (Z)-3-[1-[(2,4-dimethoxyphenyl)methyl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]prop-2-enoate
CID 70343710

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-[(1R)-1,2-dihydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamic acid?
The IUPAC name of [(2S,3S)-2-[(1R)-1,2-dihydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamic acid (CID 18601869) is [(2S,3S)-2-[(1R)-1,2-dihydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamic acid.
What is the SMILES notation for [(2S,3S)-2-[(1R)-1,2-dihydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamic acid?
The canonical SMILES for [(2S,3S)-2-[(1R)-1,2-dihydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamic acid is COc1ccc(CN2C(=O)[C@@H](NC(=O)O)[C@H]2[C@@H](O)CO)c(OC)c1.
What is the InChIKey of [(2S,3S)-2-[(1R)-1,2-dihydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamic acid?
The InChIKey is VQIBBORMKXEUHW-WCFLWFBJSA-N. The full InChI is InChI=1S/C15H20N2O7/c1-23-9-4-3-8(11(5-9)24-2)6-17-13(10(19)7-18)12(14(17)20)16-15(21)22/h3-5,10,12-13,16,18-19H,6-7H2,1-2H3,(H,21,22)/t10-,12-,13+/m0/s1.
What are the key properties of [(2S,3S)-2-[(1R)-1,2-dihydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamic acid?
[(2S,3S)-2-[(1R)-1,2-dihydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamic acid has a molecular weight of 340.33 g/mol, XLogP of -0.60, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-[(1R)-1,2-dihydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamic acid is sourced from PubChem (CID 18601869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).