benzyl-[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-oxoazetidin-3-yl]carbamic acid

C25H30N2O7 — CID 118379475

IUPACbenzyl-[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-oxoazetidin-3-yl]carbamic acid
SMILESCOc1ccc(CN2C(=O)[C@@H](N(Cc3ccccc3)C(=O)O)[C@H]2C2COC(C)(C)O2)c(OC)c1
InChIInChI=1S/C25H30N2O7/c1-25(2)33-15-20(34-25)21-22(27(24(29)30)13-16-8-6-5-7-9-16)23(28)26(21)14-17-10-11-18(31-3)12-19(17)32-4/h5-12,20-22H,13-15H2,1-4H3,(H,29,30)/t20?,21-,22+/m1/s1
InChIKeyNPUZGBHFGVGGTA-PDQYLBCOSA-N
MW470.52 g/mol
LogP3.11
Rot. Bonds8

About benzyl-[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-oxoazetidin-3-yl]carbamic acid

benzyl-[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-oxoazetidin-3-yl]carbamic acid (PubChem CID 118379475) has the molecular formula C25H30N2O7 and a molecular weight of 470.52 g/mol. Its IUPAC name is benzyl-[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-oxoazetidin-3-yl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-oxoazetidin-3-yl]carbamic acid
PubChem CID118379475
Molecular FormulaC25H30N2O7
Molecular Weight470.52 g/mol
Exact Mass470.21
IUPAC Namebenzyl-[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-oxoazetidin-3-yl]carbamic acid
SMILESCOc1ccc(CN2C(=O)[C@@H](N(Cc3ccccc3)C(=O)O)[C@H]2C2COC(C)(C)O2)c(OC)c1
InChIInChI=1S/C25H30N2O7/c1-25(2)33-15-20(34-25)21-22(27(24(29)30)13-16-8-6-5-7-9-16)23(28)26(21)14-17-10-11-18(31-3)12-19(17)32-4/h5-12,20-22H,13-15H2,1-4H3,(H,29,30)/t20?,21-,22+/m1/s1
InChIKeyNPUZGBHFGVGGTA-PDQYLBCOSA-N
XLogP3.11
TPSA97.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(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
(3S,4R)-3-chloro-1-[(2,4-dimethoxyphenyl)methyl]-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidin-2-one
CID 56624269
benzyl-[(2R,3R)-2-[(1S)-1,2-dihydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamic acid
CID 54110712
benzyl-[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxoazetidin-3-yl]carbamic acid
CID 118379364
[(2R,3S)-3-[benzyl(carboxy)amino]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-2-yl]methylimino-iminoazanium
CID 118379450
benzyl-[(2R,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(5-methyl-1,2,4-triazol-1-yl)methyl]-4-oxoazetidin-3-yl]carbamic acid
CID 118379479
benzyl-[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[[4-(hydroxymethyl)triazol-2-yl]methyl]-4-oxoazetidin-3-yl]carbamic acid
CID 118379723
benzyl-[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]carbamic acid
CID 56986144
[(3S,4S)-2-tert-butyl-1-[(2,4-dimethoxyphenyl)methyl]-4-(2,2-dimethyl-1,3-dioxolan-4-yl)azetidin-3-yl]carbamic acid
CID 70430528
(3R,4R)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyazetidin-2-one
CID 10912813
[(2R,3R)-1-[(2,4-dimethoxyphenyl)methyl]-2-methoxycarbonyl-4-oxoazetidin-3-yl]-phenylmethoxycarbamic acid
CID 18644494
(3S,4S)-4-(dibenzylamino)-1-[(2,4-dimethoxyphenyl)methyl]-3-methylpyrrolidin-2-one
CID 169259692

Frequently Asked Questions

What is the IUPAC name of benzyl-[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-oxoazetidin-3-yl]carbamic acid?
The IUPAC name of benzyl-[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-oxoazetidin-3-yl]carbamic acid (CID 118379475) is benzyl-[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-oxoazetidin-3-yl]carbamic acid.
What is the SMILES notation for benzyl-[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-oxoazetidin-3-yl]carbamic acid?
The canonical SMILES for benzyl-[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-oxoazetidin-3-yl]carbamic acid is COc1ccc(CN2C(=O)[C@@H](N(Cc3ccccc3)C(=O)O)[C@H]2C2COC(C)(C)O2)c(OC)c1.
What is the InChIKey of benzyl-[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-oxoazetidin-3-yl]carbamic acid?
The InChIKey is NPUZGBHFGVGGTA-PDQYLBCOSA-N. The full InChI is InChI=1S/C25H30N2O7/c1-25(2)33-15-20(34-25)21-22(27(24(29)30)13-16-8-6-5-7-9-16)23(28)26(21)14-17-10-11-18(31-3)12-19(17)32-4/h5-12,20-22H,13-15H2,1-4H3,(H,29,30)/t20?,21-,22+/m1/s1.
What are the key properties of benzyl-[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-oxoazetidin-3-yl]carbamic acid?
benzyl-[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-oxoazetidin-3-yl]carbamic acid has a molecular weight of 470.52 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-oxoazetidin-3-yl]carbamic acid is sourced from PubChem (CID 118379475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).