(3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2S)-2-hydroxypent-4-enyl]-3-phenoxyazetidin-2-one

C19H25NO5 — CID 11772389

IUPAC(3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2S)-2-hydroxypent-4-enyl]-3-phenoxyazetidin-2-one
SMILESC=CC[C@H](O)CN1C(=O)[C@H](Oc2ccccc2)[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C19H25NO5/c1-4-8-13(21)11-20-16(15-12-23-19(2,3)25-15)17(18(20)22)24-14-9-6-5-7-10-14/h4-7,9-10,13,15-17,21H,1,8,11-12H2,2-3H3/t13-,15+,16-,17+/m0/s1
InChIKeyAVWHHYCXJMCCGN-PQEBFOHHSA-N
MW347.41 g/mol
LogP1.73
Rot. Bonds7

About (3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2S)-2-hydroxypent-4-enyl]-3-phenoxyazetidin-2-one

(3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2S)-2-hydroxypent-4-enyl]-3-phenoxyazetidin-2-one (PubChem CID 11772389) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is (3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2S)-2-hydroxypent-4-enyl]-3-phenoxyazetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2S)-2-hydroxypent-4-enyl]-3-phenoxyazetidin-2-one
PubChem CID11772389
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name(3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2S)-2-hydroxypent-4-enyl]-3-phenoxyazetidin-2-one
SMILESC=CC[C@H](O)CN1C(=O)[C@H](Oc2ccccc2)[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C19H25NO5/c1-4-8-13(21)11-20-16(15-12-23-19(2,3)25-15)17(18(20)22)24-14-9-6-5-7-10-14/h4-7,9-10,13,15-17,21H,1,8,11-12H2,2-3H3/t13-,15+,16-,17+/m0/s1
InChIKeyAVWHHYCXJMCCGN-PQEBFOHHSA-N
XLogP1.73
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2S)-2-hydroxypent-4-enyl]-3-phenoxyazetidin-2-one?
The IUPAC name of (3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2S)-2-hydroxypent-4-enyl]-3-phenoxyazetidin-2-one (CID 11772389) is (3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2S)-2-hydroxypent-4-enyl]-3-phenoxyazetidin-2-one.
What is the SMILES notation for (3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2S)-2-hydroxypent-4-enyl]-3-phenoxyazetidin-2-one?
The canonical SMILES for (3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2S)-2-hydroxypent-4-enyl]-3-phenoxyazetidin-2-one is C=CC[C@H](O)CN1C(=O)[C@H](Oc2ccccc2)[C@@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of (3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2S)-2-hydroxypent-4-enyl]-3-phenoxyazetidin-2-one?
The InChIKey is AVWHHYCXJMCCGN-PQEBFOHHSA-N. The full InChI is InChI=1S/C19H25NO5/c1-4-8-13(21)11-20-16(15-12-23-19(2,3)25-15)17(18(20)22)24-14-9-6-5-7-10-14/h4-7,9-10,13,15-17,21H,1,8,11-12H2,2-3H3/t13-,15+,16-,17+/m0/s1.
What are the key properties of (3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2S)-2-hydroxypent-4-enyl]-3-phenoxyazetidin-2-one?
(3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2S)-2-hydroxypent-4-enyl]-3-phenoxyazetidin-2-one has a molecular weight of 347.41 g/mol, XLogP of 1.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2S)-2-hydroxypent-4-enyl]-3-phenoxyazetidin-2-one is sourced from PubChem (CID 11772389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).