[(1R)-1-[(2S,3S)-1-benzhydryl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]ethyl] acetate

C25H29NO5 — CID 134835200

IUPAC[(1R)-1-[(2S,3S)-1-benzhydryl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]ethyl] acetate
SMILESCC(=O)O[C@H](C)[C@H]1C(=O)N(C(c2ccccc2)c2ccccc2)[C@@H]1[C@@H]1COC(C)(C)O1
InChIInChI=1S/C25H29NO5/c1-16(30-17(2)27)21-23(20-15-29-25(3,4)31-20)26(24(21)28)22(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,16,20-23H,15H2,1-4H3/t16-,20+,21-,23-/m1/s1
InChIKeyPNDMOMYRFJPYCE-BWWDHELJSA-N
MW423.51 g/mol
LogP3.71
Rot. Bonds6

About [(1R)-1-[(2S,3S)-1-benzhydryl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]ethyl] acetate

[(1R)-1-[(2S,3S)-1-benzhydryl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]ethyl] acetate (PubChem CID 134835200) has the molecular formula C25H29NO5 and a molecular weight of 423.51 g/mol. Its IUPAC name is [(1R)-1-[(2S,3S)-1-benzhydryl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]ethyl] acetate.

Molecular Properties

Compound Name[(1R)-1-[(2S,3S)-1-benzhydryl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]ethyl] acetate
PubChem CID134835200
Molecular FormulaC25H29NO5
Molecular Weight423.51 g/mol
Exact Mass423.20
IUPAC Name[(1R)-1-[(2S,3S)-1-benzhydryl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]ethyl] acetate
SMILESCC(=O)O[C@H](C)[C@H]1C(=O)N(C(c2ccccc2)c2ccccc2)[C@@H]1[C@@H]1COC(C)(C)O1
InChIInChI=1S/C25H29NO5/c1-16(30-17(2)27)21-23(20-15-29-25(3,4)31-20)26(24(21)28)22(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,16,20-23H,15H2,1-4H3/t16-,20+,21-,23-/m1/s1
InChIKeyPNDMOMYRFJPYCE-BWWDHELJSA-N
XLogP3.71
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1R)-1-fluoroethyl]azetidin-2-one
CID 67833772
(4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidine-2,3-dione
CID 11357834
(3S,4S)-3-acetyl-1-benzhydryl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidin-2-one
CID 53391674
(3S,4S)-1-Benzhydryl-4-[(R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(S)-1-hydroxyethyl]-2-azetidinone
CID 53391767
(3S,4S)-1-benzhydryl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1R)-1-hydroxyethyl]azetidin-2-one
CID 53391769
tert-butyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propanoate
CID 60172507
tert-butyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propanoate
CID 60172508
(3R,4R)-3-acetyl-1-benzhydryl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidin-2-one
CID 101777507
(3R,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxyazetidin-2-one
CID 102241721
[(1S)-1-[(2S,3S)-1-benzhydryl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]ethyl] methanesulfonate
CID 134835017
(4S)-1-benzhydryl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethylideneazetidin-2-one
CID 134835108
(3S,4S)-1-benzhydryl-4-[(1R)-1,2-dihydroxyethyl]-3-[(1R)-1-hydroxyethyl]azetidin-2-one
CID 134835196

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(2S,3S)-1-benzhydryl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]ethyl] acetate?
The IUPAC name of [(1R)-1-[(2S,3S)-1-benzhydryl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]ethyl] acetate (CID 134835200) is [(1R)-1-[(2S,3S)-1-benzhydryl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]ethyl] acetate.
What is the SMILES notation for [(1R)-1-[(2S,3S)-1-benzhydryl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]ethyl] acetate?
The canonical SMILES for [(1R)-1-[(2S,3S)-1-benzhydryl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]ethyl] acetate is CC(=O)O[C@H](C)[C@H]1C(=O)N(C(c2ccccc2)c2ccccc2)[C@@H]1[C@@H]1COC(C)(C)O1.
What is the InChIKey of [(1R)-1-[(2S,3S)-1-benzhydryl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]ethyl] acetate?
The InChIKey is PNDMOMYRFJPYCE-BWWDHELJSA-N. The full InChI is InChI=1S/C25H29NO5/c1-16(30-17(2)27)21-23(20-15-29-25(3,4)31-20)26(24(21)28)22(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,16,20-23H,15H2,1-4H3/t16-,20+,21-,23-/m1/s1.
What are the key properties of [(1R)-1-[(2S,3S)-1-benzhydryl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]ethyl] acetate?
[(1R)-1-[(2S,3S)-1-benzhydryl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]ethyl] acetate has a molecular weight of 423.51 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(2S,3S)-1-benzhydryl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]ethyl] acetate is sourced from PubChem (CID 134835200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).