2-[10-(carboxymethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]acetic acid

C14H26N4O4 — CID 10455251

IUPAC2-[10-(carboxymethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]acetic acid
SMILESO=C(O)CN1CCN2CCN(CC1)CCN(CC(=O)O)CC2
InChIInChI=1S/C14H26N4O4/c19-13(20)11-17-7-3-15-1-2-16(5-9-17)6-10-18(8-4-15)12-14(21)22/h1-12H2,(H,19,20)(H,21,22)
InChIKeyJBYVPUXCFPONQZ-UHFFFAOYSA-N
MW314.39 g/mol
LogP-1.61
Rot. Bonds4

About 2-[10-(carboxymethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]acetic acid

2-[10-(carboxymethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]acetic acid (PubChem CID 10455251) has the molecular formula C14H26N4O4 and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-[10-(carboxymethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[10-(carboxymethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]acetic acid
PubChem CID10455251
Molecular FormulaC14H26N4O4
Molecular Weight314.39 g/mol
Exact Mass314.20
IUPAC Name2-[10-(carboxymethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]acetic acid
SMILESO=C(O)CN1CCN2CCN(CC1)CCN(CC(=O)O)CC2
InChIInChI=1S/C14H26N4O4/c19-13(20)11-17-7-3-15-1-2-16(5-9-17)6-10-18(8-4-15)12-14(21)22/h1-12H2,(H,19,20)(H,21,22)
InChIKeyJBYVPUXCFPONQZ-UHFFFAOYSA-N
XLogP-1.61
TPSA87.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 5-1.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[10-(carboxymethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[10-(carboxymethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]acetic acid?
The IUPAC name of 2-[10-(carboxymethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]acetic acid (CID 10455251) is 2-[10-(carboxymethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]acetic acid.
What is the SMILES notation for 2-[10-(carboxymethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]acetic acid?
The canonical SMILES for 2-[10-(carboxymethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]acetic acid is O=C(O)CN1CCN2CCN(CC1)CCN(CC(=O)O)CC2.
What is the InChIKey of 2-[10-(carboxymethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]acetic acid?
The InChIKey is JBYVPUXCFPONQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O4/c19-13(20)11-17-7-3-15-1-2-16(5-9-17)6-10-18(8-4-15)12-14(21)22/h1-12H2,(H,19,20)(H,21,22).
What are the key properties of 2-[10-(carboxymethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]acetic acid?
2-[10-(carboxymethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]acetic acid has a molecular weight of 314.39 g/mol, XLogP of -1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-(carboxymethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]acetic acid is sourced from PubChem (CID 10455251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).