2-(2-methylazetidin-2-yl)acetic acid;methyl 2-(1-benzhydrylazetidin-2-yl)acetate

C25H32N2O4 — CID 70522769

IUPAC2-(2-methylazetidin-2-yl)acetic acid;methyl 2-(1-benzhydrylazetidin-2-yl)acetate
SMILESCC1(CC(=O)O)CCN1.COC(=O)CC1CCN1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H21NO2.C6H11NO2/c1-22-18(21)14-17-12-13-20(17)19(15-8-4-2-5-9-15)16-10-6-3-7-11-16;1-6(2-3-7-6)4-5(8)9/h2-11,17,19H,12-14H2,1H3;7H,2-4H2,1H3,(H,8,9)
InChIKeyHJBXPJOGGQOKEA-UHFFFAOYSA-N
MW424.54 g/mol
LogP3.63
Rot. Bonds7

About 2-(2-methylazetidin-2-yl)acetic acid;methyl 2-(1-benzhydrylazetidin-2-yl)acetate

2-(2-methylazetidin-2-yl)acetic acid;methyl 2-(1-benzhydrylazetidin-2-yl)acetate (PubChem CID 70522769) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is 2-(2-methylazetidin-2-yl)acetic acid;methyl 2-(1-benzhydrylazetidin-2-yl)acetate.

Molecular Properties

Compound Name2-(2-methylazetidin-2-yl)acetic acid;methyl 2-(1-benzhydrylazetidin-2-yl)acetate
PubChem CID70522769
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Name2-(2-methylazetidin-2-yl)acetic acid;methyl 2-(1-benzhydrylazetidin-2-yl)acetate
SMILESCC1(CC(=O)O)CCN1.COC(=O)CC1CCN1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H21NO2.C6H11NO2/c1-22-18(21)14-17-12-13-20(17)19(15-8-4-2-5-9-15)16-10-6-3-7-11-16;1-6(2-3-7-6)4-5(8)9/h2-11,17,19H,12-14H2,1H3;7H,2-4H2,1H3,(H,8,9)
InChIKeyHJBXPJOGGQOKEA-UHFFFAOYSA-N
XLogP3.63
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethane;methyl 2-[(2R)-1-benzhydryl-4-(3,3-dimethylbutanoyl)piperazin-2-yl]acetate
CID 178079940
ethyl 2-[(2R)-1-benzhydrylpiperazin-2-yl]acetate;dihydrochloride
CID 178079830
methyl 2-[(2S,5R)-1-[(1R)-2-hydroxy-1-phenylethyl]-5-(2-methoxy-2-oxoethyl)pyrrolidin-2-yl]acetate
CID 101453198
(1-benzhydrylazetidin-2-yl)methyl 2-cyanoacetate
CID 10018902
methyl 2-[5-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]acetate
CID 70631589
(1-benzhydrylazetidin-2-yl)methyl 4-methylbenzenesulfonate
CID 57245873
2-(1-benzhydrylpiperazin-2-yl)ethyl 3-oxobutanoate
CID 54180218
methyl (2S)-1-benzhydrylpyrrolidine-2-carboxylate
CID 163261886
1-benzhydrylazetidine-2-carbaldehyde
CID 12717145
tert-butyl (2S,4R)-4-(2-methoxy-2-oxoethyl)-1-[(1S)-1-phenylethyl]piperidine-2-carboxylate
CID 135010289
2-[(2R)-1-benzhydrylazetidin-2-yl]acetonitrile
CID 94847184
(1-benzhydrylazetidin-2-yl)methanol;4-methylbenzenesulfonic acid
CID 18968776

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylazetidin-2-yl)acetic acid;methyl 2-(1-benzhydrylazetidin-2-yl)acetate?
The IUPAC name of 2-(2-methylazetidin-2-yl)acetic acid;methyl 2-(1-benzhydrylazetidin-2-yl)acetate (CID 70522769) is 2-(2-methylazetidin-2-yl)acetic acid;methyl 2-(1-benzhydrylazetidin-2-yl)acetate.
What is the SMILES notation for 2-(2-methylazetidin-2-yl)acetic acid;methyl 2-(1-benzhydrylazetidin-2-yl)acetate?
The canonical SMILES for 2-(2-methylazetidin-2-yl)acetic acid;methyl 2-(1-benzhydrylazetidin-2-yl)acetate is CC1(CC(=O)O)CCN1.COC(=O)CC1CCN1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(2-methylazetidin-2-yl)acetic acid;methyl 2-(1-benzhydrylazetidin-2-yl)acetate?
The InChIKey is HJBXPJOGGQOKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2.C6H11NO2/c1-22-18(21)14-17-12-13-20(17)19(15-8-4-2-5-9-15)16-10-6-3-7-11-16;1-6(2-3-7-6)4-5(8)9/h2-11,17,19H,12-14H2,1H3;7H,2-4H2,1H3,(H,8,9).
What are the key properties of 2-(2-methylazetidin-2-yl)acetic acid;methyl 2-(1-benzhydrylazetidin-2-yl)acetate?
2-(2-methylazetidin-2-yl)acetic acid;methyl 2-(1-benzhydrylazetidin-2-yl)acetate has a molecular weight of 424.54 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylazetidin-2-yl)acetic acid;methyl 2-(1-benzhydrylazetidin-2-yl)acetate is sourced from PubChem (CID 70522769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).