2-[7-(carboxymethyl)-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid

C13H26N4O4 — CID 143227014

IUPAC2-[7-(carboxymethyl)-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid
SMILESO=C(O)CN1CCCNCCN(CC(=O)O)CCNCC1
InChIInChI=1S/C13H26N4O4/c18-12(19)10-16-6-1-2-14-3-8-17(11-13(20)21)9-5-15-4-7-16/h14-15H,1-11H2,(H,18,19)(H,20,21)
InChIKeyGVMCXVQNXYFARD-UHFFFAOYSA-N
MW302.38 g/mol
LogP-1.66
Rot. Bonds4

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

2-[7-(carboxymethyl)-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid (PubChem CID 143227014) has the molecular formula C13H26N4O4 and a molecular weight of 302.38 g/mol. Its IUPAC name is 2-[7-(carboxymethyl)-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[7-(carboxymethyl)-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid
PubChem CID143227014
Molecular FormulaC13H26N4O4
Molecular Weight302.38 g/mol
Exact Mass302.20
IUPAC Name2-[7-(carboxymethyl)-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid
SMILESO=C(O)CN1CCCNCCN(CC(=O)O)CCNCC1
InChIInChI=1S/C13H26N4O4/c18-12(19)10-16-6-1-2-14-3-8-17(11-13(20)21)9-5-15-4-7-16/h14-15H,1-11H2,(H,18,19)(H,20,21)
InChIKeyGVMCXVQNXYFARD-UHFFFAOYSA-N
XLogP-1.66
TPSA105.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 5-1.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
CID 11036131
2-(1,5-diazocan-1-yl)acetic acid
CID 20839708
2-[8-(2-amino-2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
CID 170568662
2-[7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;dihydrochloride
CID 154804834
2-piperazin-1-ylacetic acid;dihydrochloride
CID 53433190
ethane;2-piperazin-1-ylacetic acid
CID 143723779
trisodium;2-[4,7-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;hydride
CID 174236195
2-[[2-(1,4-diazepan-1-yl)acetyl]-methylamino]acetic acid
CID 62838348
2-[5-(carboxymethyl)-1,5-diazocan-1-yl]acetic acid
CID 4776245
2-[4-(carboxymethyl)-7-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 166881958
2-(1,4,8,11-tetrazacyclotetradec-1-yl)acetyl fluoride
CID 102177637
2-(1,4-diazepan-1-yl)acetohydrazide
CID 63577135

Frequently Asked Questions

What is the IUPAC name of 2-[7-(carboxymethyl)-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid?
The IUPAC name of 2-[7-(carboxymethyl)-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid (CID 143227014) is 2-[7-(carboxymethyl)-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid.
What is the SMILES notation for 2-[7-(carboxymethyl)-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid?
The canonical SMILES for 2-[7-(carboxymethyl)-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid is O=C(O)CN1CCCNCCN(CC(=O)O)CCNCC1.
What is the InChIKey of 2-[7-(carboxymethyl)-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid?
The InChIKey is GVMCXVQNXYFARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O4/c18-12(19)10-16-6-1-2-14-3-8-17(11-13(20)21)9-5-15-4-7-16/h14-15H,1-11H2,(H,18,19)(H,20,21).
What are the key properties of 2-[7-(carboxymethyl)-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid?
2-[7-(carboxymethyl)-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid has a molecular weight of 302.38 g/mol, XLogP of -1.66, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(carboxymethyl)-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid is sourced from PubChem (CID 143227014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).