(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[(1R)-1-methoxy-2-trityloxyethyl]azetidin-2-one

C27H29NO4 — CID 70459133

IUPAC(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[(1R)-1-methoxy-2-trityloxyethyl]azetidin-2-one
SMILESCO[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@H]1NC(=O)[C@@H]1[C@@H](C)O
InChIInChI=1S/C27H29NO4/c1-19(29)24-25(28-26(24)30)23(31-2)18-32-27(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-17,19,23-25,29H,18H2,1-2H3,(H,28,30)/t19-,23+,24-,25-/m1/s1
InChIKeyPQUOUQHRWGZUOS-HEGQMBHGSA-N
MW431.53 g/mol
LogP3.51
Rot. Bonds9

About (3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[(1R)-1-methoxy-2-trityloxyethyl]azetidin-2-one

(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[(1R)-1-methoxy-2-trityloxyethyl]azetidin-2-one (PubChem CID 70459133) has the molecular formula C27H29NO4 and a molecular weight of 431.53 g/mol. Its IUPAC name is (3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[(1R)-1-methoxy-2-trityloxyethyl]azetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[(1R)-1-methoxy-2-trityloxyethyl]azetidin-2-one
PubChem CID70459133
Molecular FormulaC27H29NO4
Molecular Weight431.53 g/mol
Exact Mass431.21
IUPAC Name(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[(1R)-1-methoxy-2-trityloxyethyl]azetidin-2-one
SMILESCO[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@H]1NC(=O)[C@@H]1[C@@H](C)O
InChIInChI=1S/C27H29NO4/c1-19(29)24-25(28-26(24)30)23(31-2)18-32-27(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-17,19,23-25,29H,18H2,1-2H3,(H,28,30)/t19-,23+,24-,25-/m1/s1
InChIKeyPQUOUQHRWGZUOS-HEGQMBHGSA-N
XLogP3.51
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[(1R)-1-methoxy-2-trityloxyethyl]azetidin-2-one?
The IUPAC name of (3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[(1R)-1-methoxy-2-trityloxyethyl]azetidin-2-one (CID 70459133) is (3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[(1R)-1-methoxy-2-trityloxyethyl]azetidin-2-one.
What is the SMILES notation for (3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[(1R)-1-methoxy-2-trityloxyethyl]azetidin-2-one?
The canonical SMILES for (3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[(1R)-1-methoxy-2-trityloxyethyl]azetidin-2-one is CO[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@H]1NC(=O)[C@@H]1[C@@H](C)O.
What is the InChIKey of (3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[(1R)-1-methoxy-2-trityloxyethyl]azetidin-2-one?
The InChIKey is PQUOUQHRWGZUOS-HEGQMBHGSA-N. The full InChI is InChI=1S/C27H29NO4/c1-19(29)24-25(28-26(24)30)23(31-2)18-32-27(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-17,19,23-25,29H,18H2,1-2H3,(H,28,30)/t19-,23+,24-,25-/m1/s1.
What are the key properties of (3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[(1R)-1-methoxy-2-trityloxyethyl]azetidin-2-one?
(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[(1R)-1-methoxy-2-trityloxyethyl]azetidin-2-one has a molecular weight of 431.53 g/mol, XLogP of 3.51, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[(1R)-1-methoxy-2-trityloxyethyl]azetidin-2-one is sourced from PubChem (CID 70459133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).