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

C24H29NO6S — CID 134835017

IUPAC[(1S)-1-[(2S,3S)-1-benzhydryl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]ethyl] methanesulfonate
SMILESC[C@H](OS(C)(=O)=O)[C@H]1C(=O)N(C(c2ccccc2)c2ccccc2)[C@@H]1[C@@H]1COC(C)(C)O1
InChIInChI=1S/C24H29NO6S/c1-16(31-32(4,27)28)20-22(19-15-29-24(2,3)30-19)25(23(20)26)21(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,16,19-22H,15H2,1-4H3/t16-,19-,20+,22+/m0/s1
InChIKeyIFXNJINHHFJGHD-VRBBWPEWSA-N
MW459.56 g/mol
LogP3.12
Rot. Bonds7

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

[(1S)-1-[(2S,3S)-1-benzhydryl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]ethyl] methanesulfonate (PubChem CID 134835017) has the molecular formula C24H29NO6S and a molecular weight of 459.56 g/mol. Its IUPAC name is [(1S)-1-[(2S,3S)-1-benzhydryl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]ethyl] methanesulfonate.

Molecular Properties

Compound Name[(1S)-1-[(2S,3S)-1-benzhydryl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]ethyl] methanesulfonate
PubChem CID134835017
Molecular FormulaC24H29NO6S
Molecular Weight459.56 g/mol
Exact Mass459.17
IUPAC Name[(1S)-1-[(2S,3S)-1-benzhydryl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]ethyl] methanesulfonate
SMILESC[C@H](OS(C)(=O)=O)[C@H]1C(=O)N(C(c2ccccc2)c2ccccc2)[C@@H]1[C@@H]1COC(C)(C)O1
InChIInChI=1S/C24H29NO6S/c1-16(31-32(4,27)28)20-22(19-15-29-24(2,3)30-19)25(23(20)26)21(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,16,19-22H,15H2,1-4H3/t16-,19-,20+,22+/m0/s1
InChIKeyIFXNJINHHFJGHD-VRBBWPEWSA-N
XLogP3.12
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.56
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(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
(3R,4R)-3-acetyl-1-benzhydryl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidin-2-one
CID 101777507
(4S)-1-benzhydryl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethylideneazetidin-2-one
CID 134835108
[(1R)-1-[(2S,3S)-1-benzhydryl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]ethyl] acetate
CID 134835200
[(2R,3R)-1-benzyl-3-(2-methyl-1,3-dioxolan-2-yl)-4-oxoazetidin-2-yl]methyl methanesulfonate
CID 13689825
[(2S,3S)-1-benzyl-3-(2-methyl-1,3-dioxolan-2-yl)-4-oxoazetidin-2-yl]methyl methanesulfonate
CID 13689826
(3S,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1R)-1-hydroxyethyl]azetidin-2-one
CID 57228172
(3S,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1S)-1-hydroxyethyl]azetidin-2-one
CID 67834103
(3S,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2-hydroxyethyl)azetidin-2-one
CID 67834104
(3S,4S)-3-acetyl-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidin-2-one
CID 67834766

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(2S,3S)-1-benzhydryl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]ethyl] methanesulfonate?
The IUPAC name of [(1S)-1-[(2S,3S)-1-benzhydryl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]ethyl] methanesulfonate (CID 134835017) is [(1S)-1-[(2S,3S)-1-benzhydryl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]ethyl] methanesulfonate.
What is the SMILES notation for [(1S)-1-[(2S,3S)-1-benzhydryl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]ethyl] methanesulfonate?
The canonical SMILES for [(1S)-1-[(2S,3S)-1-benzhydryl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]ethyl] methanesulfonate is C[C@H](OS(C)(=O)=O)[C@H]1C(=O)N(C(c2ccccc2)c2ccccc2)[C@@H]1[C@@H]1COC(C)(C)O1.
What is the InChIKey of [(1S)-1-[(2S,3S)-1-benzhydryl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]ethyl] methanesulfonate?
The InChIKey is IFXNJINHHFJGHD-VRBBWPEWSA-N. The full InChI is InChI=1S/C24H29NO6S/c1-16(31-32(4,27)28)20-22(19-15-29-24(2,3)30-19)25(23(20)26)21(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,16,19-22H,15H2,1-4H3/t16-,19-,20+,22+/m0/s1.
What are the key properties of [(1S)-1-[(2S,3S)-1-benzhydryl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]ethyl] methanesulfonate?
[(1S)-1-[(2S,3S)-1-benzhydryl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]ethyl] methanesulfonate has a molecular weight of 459.56 g/mol, XLogP of 3.12, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(2S,3S)-1-benzhydryl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]ethyl] methanesulfonate is sourced from PubChem (CID 134835017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).