tert-butyl (4R)-4-[(2R,3S)-1-benzyl-4-oxo-3-prop-2-ynoxyazetidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C23H30N2O5 — CID 53359319

IUPACtert-butyl (4R)-4-[(2R,3S)-1-benzyl-4-oxo-3-prop-2-ynoxyazetidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESC#CCO[C@@H]1C(=O)N(Cc2ccccc2)[C@@H]1[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C23H30N2O5/c1-7-13-28-19-18(24(20(19)26)14-16-11-9-8-10-12-16)17-15-29-23(5,6)25(17)21(27)30-22(2,3)4/h1,8-12,17-19H,13-15H2,2-6H3/t17-,18+,19-/m0/s1
InChIKeyPAHAEJONGWVYQI-OTWHNJEPSA-N
MW414.50 g/mol
LogP2.79
Rot. Bonds5

About tert-butyl (4R)-4-[(2R,3S)-1-benzyl-4-oxo-3-prop-2-ynoxyazetidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4R)-4-[(2R,3S)-1-benzyl-4-oxo-3-prop-2-ynoxyazetidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 53359319) has the molecular formula C23H30N2O5 and a molecular weight of 414.50 g/mol. Its IUPAC name is tert-butyl (4R)-4-[(2R,3S)-1-benzyl-4-oxo-3-prop-2-ynoxyazetidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[(2R,3S)-1-benzyl-4-oxo-3-prop-2-ynoxyazetidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID53359319
Molecular FormulaC23H30N2O5
Molecular Weight414.50 g/mol
Exact Mass414.22
IUPAC Nametert-butyl (4R)-4-[(2R,3S)-1-benzyl-4-oxo-3-prop-2-ynoxyazetidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESC#CCO[C@@H]1C(=O)N(Cc2ccccc2)[C@@H]1[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C23H30N2O5/c1-7-13-28-19-18(24(20(19)26)14-16-11-9-8-10-12-16)17-15-29-23(5,6)25(17)21(27)30-22(2,3)4/h1,8-12,17-19H,13-15H2,2-6H3/t17-,18+,19-/m0/s1
InChIKeyPAHAEJONGWVYQI-OTWHNJEPSA-N
XLogP2.79
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

[3-[benzyl(methyl)amino]azetidin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 121559926
methyl (2S,4S)-4-acetyloxy-1-benzyl-5-oxopyrrolidine-2-carboxylate
CID 11312347
tert-butyl 4-[(2R,3S)-3-acetyloxy-1-benzyl-4-oxoazetidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 15675090
(3R,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxyazetidin-2-one
CID 102241721
tert-butyl (5S)-4-[(2R,3S)-3-acetyloxy-1-benzyl-4-oxoazetidin-2-yl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 134919885
tert-butyl 4-[(2S,3Z)-1-benzyl-3-(3-bromo-1-phenylprop-2-ynylidene)-4-oxoazetidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 154723380
3-[[(2S,3R)-1-benzyl-3-methoxy-4-oxoazetidin-2-yl]methyl]-6-methyl-4H-1,3-oxazin-2-one
CID 101886845
3-[[(2S,3R)-1-benzyl-3-methoxy-4-oxoazetidin-2-yl]methyl]-6-methylidene-1,3-oxazinan-2-one
CID 101886851
[(2S,3R)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl] acetate
CID 10519660
(3R,4S)-3-methoxy-4-[(2S,3R)-3-methoxy-4-oxo-1-[(1S)-1-phenylethyl]azetidin-2-yl]-1-[(1S)-1-phenylethyl]azetidin-2-one
CID 10597583
methyl (2S,4R)-4-acetyloxy-1-benzyl-5-oxopyrrolidine-2-carboxylate
CID 10613518
[(2S,3R)-2-[(2S,3R)-3-acetyloxy-4-oxo-1-[(1S)-1-phenylethyl]azetidin-2-yl]-4-oxo-1-[(1S)-1-phenylethyl]azetidin-3-yl] acetate
CID 10623998

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[(2R,3S)-1-benzyl-4-oxo-3-prop-2-ynoxyazetidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R)-4-[(2R,3S)-1-benzyl-4-oxo-3-prop-2-ynoxyazetidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 53359319) is tert-butyl (4R)-4-[(2R,3S)-1-benzyl-4-oxo-3-prop-2-ynoxyazetidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-[(2R,3S)-1-benzyl-4-oxo-3-prop-2-ynoxyazetidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-[(2R,3S)-1-benzyl-4-oxo-3-prop-2-ynoxyazetidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is C#CCO[C@@H]1C(=O)N(Cc2ccccc2)[C@@H]1[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4R)-4-[(2R,3S)-1-benzyl-4-oxo-3-prop-2-ynoxyazetidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is PAHAEJONGWVYQI-OTWHNJEPSA-N. The full InChI is InChI=1S/C23H30N2O5/c1-7-13-28-19-18(24(20(19)26)14-16-11-9-8-10-12-16)17-15-29-23(5,6)25(17)21(27)30-22(2,3)4/h1,8-12,17-19H,13-15H2,2-6H3/t17-,18+,19-/m0/s1.
What are the key properties of tert-butyl (4R)-4-[(2R,3S)-1-benzyl-4-oxo-3-prop-2-ynoxyazetidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R)-4-[(2R,3S)-1-benzyl-4-oxo-3-prop-2-ynoxyazetidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 414.50 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[(2R,3S)-1-benzyl-4-oxo-3-prop-2-ynoxyazetidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 53359319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).