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

C18H24N2O7 — CID 18601858

IUPAC[(2R,3R)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]carbamic acid
SMILESCOc1ccc(CN2C(=O)[C@H](NC(=O)O)[C@@H]2[C@H]2COC(C)(C)O2)c(OC)c1
InChIInChI=1S/C18H24N2O7/c1-18(2)26-9-13(27-18)15-14(19-17(22)23)16(21)20(15)8-10-5-6-11(24-3)7-12(10)25-4/h5-7,13-15,19H,8-9H2,1-4H3,(H,22,23)/t13-,14-,15+/m1/s1
InChIKeyOBTDGQPBNRWWDC-KFWWJZLASA-N
MW380.40 g/mol
LogP1.20
Rot. Bonds6

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

[(2R,3R)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]carbamic acid (PubChem CID 18601858) has the molecular formula C18H24N2O7 and a molecular weight of 380.40 g/mol. Its IUPAC name is [(2R,3R)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(2R,3R)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]carbamic acid
PubChem CID18601858
Molecular FormulaC18H24N2O7
Molecular Weight380.40 g/mol
Exact Mass380.16
IUPAC Name[(2R,3R)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]carbamic acid
SMILESCOc1ccc(CN2C(=O)[C@H](NC(=O)O)[C@@H]2[C@H]2COC(C)(C)O2)c(OC)c1
InChIInChI=1S/C18H24N2O7/c1-18(2)26-9-13(27-18)15-14(19-17(22)23)16(21)20(15)8-10-5-6-11(24-3)7-12(10)25-4/h5-7,13-15,19H,8-9H2,1-4H3,(H,22,23)/t13-,14-,15+/m1/s1
InChIKeyOBTDGQPBNRWWDC-KFWWJZLASA-N
XLogP1.20
TPSA106.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4R)-3-chloro-1-[(2,4-dimethoxyphenyl)methyl]-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidin-2-one
CID 56624269
[(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
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
[(2S,3S)-2-[(1R)-1,2-dihydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamic acid
CID 18601869
N-[1-[(2,4-dimethoxyphenyl)methyl]-2-(hydroxymethyl)-4-oxoazetidin-3-yl]acetamide
CID 21244479
[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxoazetidin-3-yl]carbamic acid
CID 118393729
(3R,4R)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyazetidin-2-one
CID 10912813
methyl 1-[(2,4-dimethoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidine-2-carboxylate
CID 23470103
(3S,4S)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 86680344
(3R,4R)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 86680349
benzyl N-[(2R,3S)-2-(aminomethyl)-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamate
CID 118411324
N-[(2S,3R)-1-[(2,4-dimethoxyphenyl)methyl]-2-[2-(1,3-dioxolan-2-yl)phenyl]-4-oxoazetidin-3-yl]-2-phenoxyacetamide
CID 70584365

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]carbamic acid?
The IUPAC name of [(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) is [(2R,3R)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]carbamic acid.
What is the SMILES notation for [(2R,3R)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]carbamic acid?
The canonical SMILES for [(2R,3R)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]carbamic acid is COc1ccc(CN2C(=O)[C@H](NC(=O)O)[C@@H]2[C@H]2COC(C)(C)O2)c(OC)c1.
What is the InChIKey of [(2R,3R)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]carbamic acid?
The InChIKey is OBTDGQPBNRWWDC-KFWWJZLASA-N. The full InChI is InChI=1S/C18H24N2O7/c1-18(2)26-9-13(27-18)15-14(19-17(22)23)16(21)20(15)8-10-5-6-11(24-3)7-12(10)25-4/h5-7,13-15,19H,8-9H2,1-4H3,(H,22,23)/t13-,14-,15+/m1/s1.
What are the key properties of [(2R,3R)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]carbamic acid?
[(2R,3R)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]carbamic acid has a molecular weight of 380.40 g/mol, XLogP of 1.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]carbamic acid is sourced from PubChem (CID 18601858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).