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

C17H24N2O4 — CID 103082296

IUPAC2-[3-(benzylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CC(CC(=O)O)(NCc2ccccc2)C1
InChIInChI=1S/C17H24N2O4/c1-16(2,3)23-15(22)19-11-17(12-19,9-14(20)21)18-10-13-7-5-4-6-8-13/h4-8,18H,9-12H2,1-3H3,(H,20,21)
InChIKeyFPVRUKMKVDDNKV-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.24
Rot. Bonds5

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

2-[3-(benzylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid (PubChem CID 103082296) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is 2-[3-(benzylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(benzylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
PubChem CID103082296
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name2-[3-(benzylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CC(CC(=O)O)(NCc2ccccc2)C1
InChIInChI=1S/C17H24N2O4/c1-16(2,3)23-15(22)19-11-17(12-19,9-14(20)21)18-10-13-7-5-4-6-8-13/h4-8,18H,9-12H2,1-3H3,(H,20,21)
InChIKeyFPVRUKMKVDDNKV-UHFFFAOYSA-N
XLogP2.24
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(benzylamino)-4-(hydroxymethyl)piperidine-1-carboxylate
CID 146249261
2-[3-(2-methylanilino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107142226
2-[3-[(2-amino-2-oxoethyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107142237
2-[3-[2-(furan-2-yl)ethylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107142416
2-[3-(butylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107142151
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-methylprop-2-enylamino)azetidin-3-yl]acetic acid
CID 107143193
2-[3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107142408
2-[3-(4-methylanilino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107142221
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-propan-2-yloxyethylamino)azetidin-3-yl]acetic acid
CID 107143135
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid?
The IUPAC name of 2-[3-(benzylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid (CID 103082296) is 2-[3-(benzylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[3-(benzylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[3-(benzylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid is CC(C)(C)OC(=O)N1CC(CC(=O)O)(NCc2ccccc2)C1.
What is the InChIKey of 2-[3-(benzylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid?
The InChIKey is FPVRUKMKVDDNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-16(2,3)23-15(22)19-11-17(12-19,9-14(20)21)18-10-13-7-5-4-6-8-13/h4-8,18H,9-12H2,1-3H3,(H,20,21).
What are the key properties of 2-[3-(benzylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid?
2-[3-(benzylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid has a molecular weight of 320.39 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid is sourced from PubChem (CID 103082296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).