(2S,3R)-1-benzhydryl-2-methylazetidin-3-ol;oxalic acid

C19H21NO5 — CID 67885458

IUPAC(2S,3R)-1-benzhydryl-2-methylazetidin-3-ol;oxalic acid
SMILESC[C@H]1[C@H](O)CN1C(c1ccccc1)c1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C17H19NO.C2H2O4/c1-13-16(19)12-18(13)17(14-8-4-2-5-9-14)15-10-6-3-7-11-15;3-1(4)2(5)6/h2-11,13,16-17,19H,12H2,1H3;(H,3,4)(H,5,6)/t13-,16+;/m0./s1
InChIKeyHBLIJBRWUHAOJE-MELYUZJYSA-N
MW343.38 g/mol
LogP2.00
Rot. Bonds3

About (2S,3R)-1-benzhydryl-2-methylazetidin-3-ol;oxalic acid

(2S,3R)-1-benzhydryl-2-methylazetidin-3-ol;oxalic acid (PubChem CID 67885458) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is (2S,3R)-1-benzhydryl-2-methylazetidin-3-ol;oxalic acid.

Molecular Properties

Compound Name(2S,3R)-1-benzhydryl-2-methylazetidin-3-ol;oxalic acid
PubChem CID67885458
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Name(2S,3R)-1-benzhydryl-2-methylazetidin-3-ol;oxalic acid
SMILESC[C@H]1[C@H](O)CN1C(c1ccccc1)c1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C17H19NO.C2H2O4/c1-13-16(19)12-18(13)17(14-8-4-2-5-9-14)15-10-6-3-7-11-15;3-1(4)2(5)6/h2-11,13,16-17,19H,12H2,1H3;(H,3,4)(H,5,6)/t13-,16+;/m0./s1
InChIKeyHBLIJBRWUHAOJE-MELYUZJYSA-N
XLogP2.00
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-benzhydryl-2-methylazetidin-3-ol;oxalic acid?
The IUPAC name of (2S,3R)-1-benzhydryl-2-methylazetidin-3-ol;oxalic acid (CID 67885458) is (2S,3R)-1-benzhydryl-2-methylazetidin-3-ol;oxalic acid.
What is the SMILES notation for (2S,3R)-1-benzhydryl-2-methylazetidin-3-ol;oxalic acid?
The canonical SMILES for (2S,3R)-1-benzhydryl-2-methylazetidin-3-ol;oxalic acid is C[C@H]1[C@H](O)CN1C(c1ccccc1)c1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of (2S,3R)-1-benzhydryl-2-methylazetidin-3-ol;oxalic acid?
The InChIKey is HBLIJBRWUHAOJE-MELYUZJYSA-N. The full InChI is InChI=1S/C17H19NO.C2H2O4/c1-13-16(19)12-18(13)17(14-8-4-2-5-9-14)15-10-6-3-7-11-15;3-1(4)2(5)6/h2-11,13,16-17,19H,12H2,1H3;(H,3,4)(H,5,6)/t13-,16+;/m0./s1.
What are the key properties of (2S,3R)-1-benzhydryl-2-methylazetidin-3-ol;oxalic acid?
(2S,3R)-1-benzhydryl-2-methylazetidin-3-ol;oxalic acid has a molecular weight of 343.38 g/mol, XLogP of 2.00, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-benzhydryl-2-methylazetidin-3-ol;oxalic acid is sourced from PubChem (CID 67885458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).