2-[4-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)-1,4-diazepan-1-yl]acetic acid

C14H23N3O4 — CID 80715459

IUPAC2-[4-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(C(=O)NC2CC3CCC2O3)CC1
InChIInChI=1S/C14H23N3O4/c18-13(19)9-16-4-1-5-17(7-6-16)14(20)15-11-8-10-2-3-12(11)21-10/h10-12H,1-9H2,(H,15,20)(H,18,19)
InChIKeyUQURTKWRCFOQJL-UHFFFAOYSA-N
MW297.36 g/mol
LogP0.11
Rot. Bonds3

About 2-[4-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)-1,4-diazepan-1-yl]acetic acid

2-[4-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)-1,4-diazepan-1-yl]acetic acid (PubChem CID 80715459) has the molecular formula C14H23N3O4 and a molecular weight of 297.36 g/mol. Its IUPAC name is 2-[4-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)-1,4-diazepan-1-yl]acetic acid
PubChem CID80715459
Molecular FormulaC14H23N3O4
Molecular Weight297.36 g/mol
Exact Mass297.17
IUPAC Name2-[4-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(C(=O)NC2CC3CCC2O3)CC1
InChIInChI=1S/C14H23N3O4/c18-13(19)9-16-4-1-5-17(7-6-16)14(20)15-11-8-10-2-3-12(11)21-10/h10-12H,1-9H2,(H,15,20)(H,18,19)
InChIKeyUQURTKWRCFOQJL-UHFFFAOYSA-N
XLogP0.11
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)-1,4-diazepan-1-yl]acetic acid (CID 80715459) is 2-[4-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)-1,4-diazepan-1-yl]acetic acid is O=C(O)CN1CCCN(C(=O)NC2CC3CCC2O3)CC1.
What is the InChIKey of 2-[4-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)-1,4-diazepan-1-yl]acetic acid?
The InChIKey is UQURTKWRCFOQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O4/c18-13(19)9-16-4-1-5-17(7-6-16)14(20)15-11-8-10-2-3-12(11)21-10/h10-12H,1-9H2,(H,15,20)(H,18,19).
What are the key properties of 2-[4-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)-1,4-diazepan-1-yl]acetic acid?
2-[4-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)-1,4-diazepan-1-yl]acetic acid has a molecular weight of 297.36 g/mol, XLogP of 0.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 80715459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).