2-[10-(formyloxymethyl)-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]acetic acid

C15H28N4O4 — CID 88869658

IUPAC2-[10-(formyloxymethyl)-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]acetic acid
SMILESO=COCN1CCN2CCCN(CC1)CCN(CC(=O)O)CC2
InChIInChI=1S/C15H28N4O4/c20-14-23-13-19-10-6-16-2-1-3-17(7-11-19)5-9-18(8-4-16)12-15(21)22/h14H,1-13H2,(H,21,22)
InChIKeyCDJPDYOLOSMSTN-UHFFFAOYSA-N
MW328.41 g/mol
LogP-1.17
Rot. Bonds5

About 2-[10-(formyloxymethyl)-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]acetic acid

2-[10-(formyloxymethyl)-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]acetic acid (PubChem CID 88869658) has the molecular formula C15H28N4O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is 2-[10-(formyloxymethyl)-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[10-(formyloxymethyl)-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]acetic acid
PubChem CID88869658
Molecular FormulaC15H28N4O4
Molecular Weight328.41 g/mol
Exact Mass328.21
IUPAC Name2-[10-(formyloxymethyl)-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]acetic acid
SMILESO=COCN1CCN2CCCN(CC1)CCN(CC(=O)O)CC2
InChIInChI=1S/C15H28N4O4/c20-14-23-13-19-10-6-16-2-1-3-17(7-11-19)5-9-18(8-4-16)12-15(21)22/h14H,1-13H2,(H,21,22)
InChIKeyCDJPDYOLOSMSTN-UHFFFAOYSA-N
XLogP-1.17
TPSA76.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 5-1.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 162694230
2-[7-(carboxymethyl)-4-(3,3-dimethyl-2-oxobutyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170690390
2-[11-(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid;tetrahydrochloride
CID 15490221
2-[4-(carboxymethyl)-7-(formyloxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 161292810
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
ethane;2-[11-(2-oxoethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid
CID 171085114
2-[16-[3-(2,5-dioxocyclopentyl)oxy-3-oxopropyl]-11-(formyloxymethyl)-1,4,8,11-tetrazabicyclo[6.6.3]heptadecan-4-yl]acetic acid
CID 118175497
2-[11-(formyloxymethyl)-16-[(4-nitrophenyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.3]heptadecan-4-yl]acetic acid
CID 88869664
2-[10-(formyloxymethyl)-14-[(4-methylphenyl)methyl]-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]acetic acid
CID 88869655
2-[4-[[formyl(2-methylpropyl)amino]methyl]-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 58076527
2-[5-(carboxymethyl)-1,5-diazocan-1-yl]acetic acid
CID 4776245
2-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5,5-dimethylhexanoic acid
CID 162501106

Frequently Asked Questions

What is the IUPAC name of 2-[10-(formyloxymethyl)-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]acetic acid?
The IUPAC name of 2-[10-(formyloxymethyl)-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]acetic acid (CID 88869658) is 2-[10-(formyloxymethyl)-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]acetic acid.
What is the SMILES notation for 2-[10-(formyloxymethyl)-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]acetic acid?
The canonical SMILES for 2-[10-(formyloxymethyl)-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]acetic acid is O=COCN1CCN2CCCN(CC1)CCN(CC(=O)O)CC2.
What is the InChIKey of 2-[10-(formyloxymethyl)-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]acetic acid?
The InChIKey is CDJPDYOLOSMSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O4/c20-14-23-13-19-10-6-16-2-1-3-17(7-11-19)5-9-18(8-4-16)12-15(21)22/h14H,1-13H2,(H,21,22).
What are the key properties of 2-[10-(formyloxymethyl)-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]acetic acid?
2-[10-(formyloxymethyl)-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]acetic acid has a molecular weight of 328.41 g/mol, XLogP of -1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-(formyloxymethyl)-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]acetic acid is sourced from PubChem (CID 88869658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).