2-(1,4,7,10-tetrazacyclododec-1-yl)propanoic acid

C11H24N4O2 — CID 58654631

IUPAC2-(1,4,7,10-tetrazacyclododec-1-yl)propanoic acid
SMILESCC(C(=O)O)N1CCNCCNCCNCC1
InChIInChI=1S/C11H24N4O2/c1-10(11(16)17)15-8-6-13-4-2-12-3-5-14-7-9-15/h10,12-14H,2-9H2,1H3,(H,16,17)
InChIKeyPPTACTMJCRMSMD-UHFFFAOYSA-N
MW244.34 g/mol
LogP-1.46
Rot. Bonds2

About 2-(1,4,7,10-tetrazacyclododec-1-yl)propanoic acid

2-(1,4,7,10-tetrazacyclododec-1-yl)propanoic acid (PubChem CID 58654631) has the molecular formula C11H24N4O2 and a molecular weight of 244.34 g/mol. Its IUPAC name is 2-(1,4,7,10-tetrazacyclododec-1-yl)propanoic acid.

Molecular Properties

Compound Name2-(1,4,7,10-tetrazacyclododec-1-yl)propanoic acid
PubChem CID58654631
Molecular FormulaC11H24N4O2
Molecular Weight244.34 g/mol
Exact Mass244.19
IUPAC Name2-(1,4,7,10-tetrazacyclododec-1-yl)propanoic acid
SMILESCC(C(=O)O)N1CCNCCNCCNCC1
InChIInChI=1S/C11H24N4O2/c1-10(11(16)17)15-8-6-13-4-2-12-3-5-14-7-9-15/h10,12-14H,2-9H2,1H3,(H,16,17)
InChIKeyPPTACTMJCRMSMD-UHFFFAOYSA-N
XLogP-1.46
TPSA76.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 5-1.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4,7,10-tetrazacyclododec-1-yl)propanoic acid?
The IUPAC name of 2-(1,4,7,10-tetrazacyclododec-1-yl)propanoic acid (CID 58654631) is 2-(1,4,7,10-tetrazacyclododec-1-yl)propanoic acid.
What is the SMILES notation for 2-(1,4,7,10-tetrazacyclododec-1-yl)propanoic acid?
The canonical SMILES for 2-(1,4,7,10-tetrazacyclododec-1-yl)propanoic acid is CC(C(=O)O)N1CCNCCNCCNCC1.
What is the InChIKey of 2-(1,4,7,10-tetrazacyclododec-1-yl)propanoic acid?
The InChIKey is PPTACTMJCRMSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N4O2/c1-10(11(16)17)15-8-6-13-4-2-12-3-5-14-7-9-15/h10,12-14H,2-9H2,1H3,(H,16,17).
What are the key properties of 2-(1,4,7,10-tetrazacyclododec-1-yl)propanoic acid?
2-(1,4,7,10-tetrazacyclododec-1-yl)propanoic acid has a molecular weight of 244.34 g/mol, XLogP of -1.46, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4,7,10-tetrazacyclododec-1-yl)propanoic acid is sourced from PubChem (CID 58654631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).