2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]-1,3-benzoxazole-4-carboxylic acid

C16H19N3O5 — CID 142698636

IUPAC2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]-1,3-benzoxazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)C1NCC1Nc1nc2c(C(=O)O)cccc2o1
InChIInChI=1S/C16H19N3O5/c1-16(2,3)24-14(22)12-9(7-17-12)18-15-19-11-8(13(20)21)5-4-6-10(11)23-15/h4-6,9,12,17H,7H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyKLJBGCFULXTYIN-UHFFFAOYSA-N
MW333.34 g/mol
LogP1.62
Rot. Bonds4

About 2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]-1,3-benzoxazole-4-carboxylic acid

2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]-1,3-benzoxazole-4-carboxylic acid (PubChem CID 142698636) has the molecular formula C16H19N3O5 and a molecular weight of 333.34 g/mol. Its IUPAC name is 2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]-1,3-benzoxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]-1,3-benzoxazole-4-carboxylic acid
PubChem CID142698636
Molecular FormulaC16H19N3O5
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Name2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]-1,3-benzoxazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)C1NCC1Nc1nc2c(C(=O)O)cccc2o1
InChIInChI=1S/C16H19N3O5/c1-16(2,3)24-14(22)12-9(7-17-12)18-15-19-11-8(13(20)21)5-4-6-10(11)23-15/h4-6,9,12,17H,7H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyKLJBGCFULXTYIN-UHFFFAOYSA-N
XLogP1.62
TPSA113.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]-1,3-benzoxazole-4-carboxylic acid?
The IUPAC name of 2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]-1,3-benzoxazole-4-carboxylic acid (CID 142698636) is 2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]-1,3-benzoxazole-4-carboxylic acid.
What is the SMILES notation for 2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]-1,3-benzoxazole-4-carboxylic acid?
The canonical SMILES for 2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]-1,3-benzoxazole-4-carboxylic acid is CC(C)(C)OC(=O)C1NCC1Nc1nc2c(C(=O)O)cccc2o1.
What is the InChIKey of 2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]-1,3-benzoxazole-4-carboxylic acid?
The InChIKey is KLJBGCFULXTYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5/c1-16(2,3)24-14(22)12-9(7-17-12)18-15-19-11-8(13(20)21)5-4-6-10(11)23-15/h4-6,9,12,17H,7H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]-1,3-benzoxazole-4-carboxylic acid?
2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]-1,3-benzoxazole-4-carboxylic acid has a molecular weight of 333.34 g/mol, XLogP of 1.62, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]-1,3-benzoxazole-4-carboxylic acid is sourced from PubChem (CID 142698636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).