(3S,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1S)-1-hydroxyethyl]azetidin-2-one

C17H23NO4 — CID 67834103

IUPAC(3S,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1S)-1-hydroxyethyl]azetidin-2-one
SMILESC[C@H](O)[C@H]1C(=O)N(Cc2ccccc2)[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C17H23NO4/c1-11(19)14-15(13-10-21-17(2,3)22-13)18(16(14)20)9-12-7-5-4-6-8-12/h4-8,11,13-15,19H,9-10H2,1-3H3/t11-,13+,14+,15+/m0/s1
InChIKeyLRDHLCSTXRIAAC-ZGKBOVNRSA-N
MW305.37 g/mol
LogP1.55
Rot. Bonds4

About (3S,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1S)-1-hydroxyethyl]azetidin-2-one

(3S,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1S)-1-hydroxyethyl]azetidin-2-one (PubChem CID 67834103) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is (3S,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1S)-1-hydroxyethyl]azetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1S)-1-hydroxyethyl]azetidin-2-one
PubChem CID67834103
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name(3S,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1S)-1-hydroxyethyl]azetidin-2-one
SMILESC[C@H](O)[C@H]1C(=O)N(Cc2ccccc2)[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C17H23NO4/c1-11(19)14-15(13-10-21-17(2,3)22-13)18(16(14)20)9-12-7-5-4-6-8-12/h4-8,11,13-15,19H,9-10H2,1-3H3/t11-,13+,14+,15+/m0/s1
InChIKeyLRDHLCSTXRIAAC-ZGKBOVNRSA-N
XLogP1.55
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1S)-1-hydroxyethyl]azetidin-2-one?
The IUPAC name of (3S,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1S)-1-hydroxyethyl]azetidin-2-one (CID 67834103) is (3S,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1S)-1-hydroxyethyl]azetidin-2-one.
What is the SMILES notation for (3S,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1S)-1-hydroxyethyl]azetidin-2-one?
The canonical SMILES for (3S,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1S)-1-hydroxyethyl]azetidin-2-one is C[C@H](O)[C@H]1C(=O)N(Cc2ccccc2)[C@@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of (3S,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1S)-1-hydroxyethyl]azetidin-2-one?
The InChIKey is LRDHLCSTXRIAAC-ZGKBOVNRSA-N. The full InChI is InChI=1S/C17H23NO4/c1-11(19)14-15(13-10-21-17(2,3)22-13)18(16(14)20)9-12-7-5-4-6-8-12/h4-8,11,13-15,19H,9-10H2,1-3H3/t11-,13+,14+,15+/m0/s1.
What are the key properties of (3S,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1S)-1-hydroxyethyl]azetidin-2-one?
(3S,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1S)-1-hydroxyethyl]azetidin-2-one has a molecular weight of 305.37 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1S)-1-hydroxyethyl]azetidin-2-one is sourced from PubChem (CID 67834103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).