2-[4-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetic acid

C10H19N3O4 — CID 162694230

IUPAC2-[4-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetic acid
SMILESO=COCN1CCNCCN(CC(=O)O)CC1
InChIInChI=1S/C10H19N3O4/c14-9-17-8-13-4-2-11-1-3-12(5-6-13)7-10(15)16/h9,11H,1-8H2,(H,15,16)
InChIKeyGRYLHMMKUHNUCO-UHFFFAOYSA-N
MW245.28 g/mol
LogP-1.59
Rot. Bonds5

About 2-[4-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetic acid

2-[4-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetic acid (PubChem CID 162694230) has the molecular formula C10H19N3O4 and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-[4-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetic acid
PubChem CID162694230
Molecular FormulaC10H19N3O4
Molecular Weight245.28 g/mol
Exact Mass245.14
IUPAC Name2-[4-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetic acid
SMILESO=COCN1CCNCCN(CC(=O)O)CC1
InChIInChI=1S/C10H19N3O4/c14-9-17-8-13-4-2-11-1-3-12(5-6-13)7-10(15)16/h9,11H,1-8H2,(H,15,16)
InChIKeyGRYLHMMKUHNUCO-UHFFFAOYSA-N
XLogP-1.59
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 5-1.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[10-(formyloxymethyl)-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]acetic acid
CID 88869658
2-[7-(carboxymethyl)-4-(3,3-dimethyl-2-oxobutyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170690390
trisodium;2-[4,7-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;hydride
CID 174236195
2-[7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;dihydrochloride
CID 154804834
2-piperazin-1-ylacetic acid;dihydrochloride
CID 53433190
2-[4-(carboxymethyl)-7-(formyloxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 161292810
2-[4-(1,3-dihydroxypentan-2-yl)-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;3-(1,4,7,10-tetrazacyclododec-1-yl)butane-1,2,4-triol
CID 157228326
ethane;2-piperazin-1-ylacetic acid
CID 143723779
2-[4,10-bis(carboxymethyl)-7-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-(carboxymethyl)-7-(formyloxymethyl)-10-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanamine
CID 159172454
2-[4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
CID 11036131
2-[7-(carboxymethyl)-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid
CID 143227014
2-[4-(carboxymethyl)-7-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 166881958

Frequently Asked Questions

What is the IUPAC name of 2-[4-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetic acid?
The IUPAC name of 2-[4-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetic acid (CID 162694230) is 2-[4-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetic acid is O=COCN1CCNCCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetic acid?
The InChIKey is GRYLHMMKUHNUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O4/c14-9-17-8-13-4-2-11-1-3-12(5-6-13)7-10(15)16/h9,11H,1-8H2,(H,15,16).
What are the key properties of 2-[4-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetic acid?
2-[4-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetic acid has a molecular weight of 245.28 g/mol, XLogP of -1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetic acid is sourced from PubChem (CID 162694230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).