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

C17H23NO4 — CID 67834104

IUPAC(3S,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2-hydroxyethyl)azetidin-2-one
SMILESCC1(C)OC[C@H]([C@@H]2[C@H](CCO)C(=O)N2Cc2ccccc2)O1
InChIInChI=1S/C17H23NO4/c1-17(2)21-11-14(22-17)15-13(8-9-19)16(20)18(15)10-12-6-4-3-5-7-12/h3-7,13-15,19H,8-11H2,1-2H3/t13-,14+,15-/m0/s1
InChIKeyAPBJLDPDRGRCOF-ZNMIVQPWSA-N
MW305.37 g/mol
LogP1.55
Rot. Bonds5

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

(3S,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2-hydroxyethyl)azetidin-2-one (PubChem CID 67834104) 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-(2-hydroxyethyl)azetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2-hydroxyethyl)azetidin-2-one
PubChem CID67834104
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-(2-hydroxyethyl)azetidin-2-one
SMILESCC1(C)OC[C@H]([C@@H]2[C@H](CCO)C(=O)N2Cc2ccccc2)O1
InChIInChI=1S/C17H23NO4/c1-17(2)21-11-14(22-17)15-13(8-9-19)16(20)18(15)10-12-6-4-3-5-7-12/h3-7,13-15,19H,8-11H2,1-2H3/t13-,14+,15-/m0/s1
InChIKeyAPBJLDPDRGRCOF-ZNMIVQPWSA-N
XLogP1.55
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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-(2-hydroxyethyl)azetidin-2-one?
The IUPAC name of (3S,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2-hydroxyethyl)azetidin-2-one (CID 67834104) is (3S,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2-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-(2-hydroxyethyl)azetidin-2-one?
The canonical SMILES for (3S,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2-hydroxyethyl)azetidin-2-one is CC1(C)OC[C@H]([C@@H]2[C@H](CCO)C(=O)N2Cc2ccccc2)O1.
What is the InChIKey of (3S,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2-hydroxyethyl)azetidin-2-one?
The InChIKey is APBJLDPDRGRCOF-ZNMIVQPWSA-N. The full InChI is InChI=1S/C17H23NO4/c1-17(2)21-11-14(22-17)15-13(8-9-19)16(20)18(15)10-12-6-4-3-5-7-12/h3-7,13-15,19H,8-11H2,1-2H3/t13-,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-(2-hydroxyethyl)azetidin-2-one?
(3S,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2-hydroxyethyl)azetidin-2-one has a molecular weight of 305.37 g/mol, XLogP of 1.55, 5 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-(2-hydroxyethyl)azetidin-2-one is sourced from PubChem (CID 67834104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).