2-[3-(4-methylanilino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid

C17H24N2O4 — CID 107142221

IUPAC2-[3-(4-methylanilino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
SMILESCc1ccc(NC2(CC(=O)O)CN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C17H24N2O4/c1-12-5-7-13(8-6-12)18-17(9-14(20)21)10-19(11-17)15(22)23-16(2,3)4/h5-8,18H,9-11H2,1-4H3,(H,20,21)
InChIKeyBMVMMSYQFIWQBF-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.87
Rot. Bonds4

About 2-[3-(4-methylanilino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid

2-[3-(4-methylanilino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid (PubChem CID 107142221) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is 2-[3-(4-methylanilino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-methylanilino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
PubChem CID107142221
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name2-[3-(4-methylanilino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
SMILESCc1ccc(NC2(CC(=O)O)CN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C17H24N2O4/c1-12-5-7-13(8-6-12)18-17(9-14(20)21)10-19(11-17)15(22)23-16(2,3)4/h5-8,18H,9-11H2,1-4H3,(H,20,21)
InChIKeyBMVMMSYQFIWQBF-UHFFFAOYSA-N
XLogP2.87
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(2-methylanilino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107142226
2-[3-(4-methylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107140716
2-[3-(benzylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 103082296
2-[3-[(2-amino-2-oxoethyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107142237
2-[3-(3-methylbutan-2-ylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107142076
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-methylprop-2-enylamino)azetidin-3-yl]acetic acid
CID 107143193
2-[3-(butylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107142151
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(thian-4-ylamino)azetidin-3-yl]acetic acid
CID 107143162
2-[3-(2,3-dimethylbutylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107142785
2-[3-[[2-(dimethylamino)-2-oxoethyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107142308
2-[3-(2-ethylbutylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107143152
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-propan-2-yloxyethylamino)azetidin-3-yl]acetic acid
CID 107143135

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylanilino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid?
The IUPAC name of 2-[3-(4-methylanilino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid (CID 107142221) is 2-[3-(4-methylanilino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[3-(4-methylanilino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[3-(4-methylanilino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid is Cc1ccc(NC2(CC(=O)O)CN(C(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of 2-[3-(4-methylanilino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid?
The InChIKey is BMVMMSYQFIWQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-12-5-7-13(8-6-12)18-17(9-14(20)21)10-19(11-17)15(22)23-16(2,3)4/h5-8,18H,9-11H2,1-4H3,(H,20,21).
What are the key properties of 2-[3-(4-methylanilino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid?
2-[3-(4-methylanilino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid has a molecular weight of 320.39 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylanilino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid is sourced from PubChem (CID 107142221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).