2-[5-(carboxymethyl)-1,5-diazocan-1-yl]acetic acid

C10H18N2O4 — CID 4776245

IUPAC2-[5-(carboxymethyl)-1,5-diazocan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(CC(=O)O)CCC1
InChIInChI=1S/C10H18N2O4/c13-9(14)7-11-3-1-4-12(6-2-5-11)8-10(15)16/h1-8H2,(H,13,14)(H,15,16)
InChIKeyBLUUXGQWFLLLJZ-UHFFFAOYSA-N
MW230.26 g/mol
LogP-0.45
Rot. Bonds4

About 2-[5-(carboxymethyl)-1,5-diazocan-1-yl]acetic acid

2-[5-(carboxymethyl)-1,5-diazocan-1-yl]acetic acid (PubChem CID 4776245) has the molecular formula C10H18N2O4 and a molecular weight of 230.26 g/mol. Its IUPAC name is 2-[5-(carboxymethyl)-1,5-diazocan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(carboxymethyl)-1,5-diazocan-1-yl]acetic acid
PubChem CID4776245
Molecular FormulaC10H18N2O4
Molecular Weight230.26 g/mol
Exact Mass230.13
IUPAC Name2-[5-(carboxymethyl)-1,5-diazocan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(CC(=O)O)CCC1
InChIInChI=1S/C10H18N2O4/c13-9(14)7-11-3-1-4-12(6-2-5-11)8-10(15)16/h1-8H2,(H,13,14)(H,15,16)
InChIKeyBLUUXGQWFLLLJZ-UHFFFAOYSA-N
XLogP-0.45
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-(carboxymethyl)-9-(2-oxopropyl)-1,5,9-triazacyclododec-1-yl]acetic acid;ethane
CID 177180510
2-[11-(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid;tetrahydrochloride
CID 15490221
copper 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 6398176
2-(1,5-diazocan-1-yl)acetic acid
CID 20839708
2-[7,14-bis(carboxymethyl)-1,4-dioxa-7,10,14-triazacyclohexadec-10-yl]acetic acid
CID 101053388
2-[4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
CID 11036131
2-[4-(cyclobutylmethyl)-1,4-diazepan-1-yl]acetic acid
CID 65458095
2-(4-butyl-1,4-diazepan-1-yl)acetic acid
CID 62825221
2-[4,8-bis(carboxymethyl)-11-(2-hydroxypropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
CID 91490050
2-(4-propan-2-yl-1,4-diazepan-1-yl)acetic acid
CID 62823989
2-[4-(3-amino-3-oxopropyl)-1,4-diazepan-1-yl]acetic acid
CID 62823266
2-[7-(carboxymethyl)-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid
CID 143227014

Frequently Asked Questions

What is the IUPAC name of 2-[5-(carboxymethyl)-1,5-diazocan-1-yl]acetic acid?
The IUPAC name of 2-[5-(carboxymethyl)-1,5-diazocan-1-yl]acetic acid (CID 4776245) is 2-[5-(carboxymethyl)-1,5-diazocan-1-yl]acetic acid.
What is the SMILES notation for 2-[5-(carboxymethyl)-1,5-diazocan-1-yl]acetic acid?
The canonical SMILES for 2-[5-(carboxymethyl)-1,5-diazocan-1-yl]acetic acid is O=C(O)CN1CCCN(CC(=O)O)CCC1.
What is the InChIKey of 2-[5-(carboxymethyl)-1,5-diazocan-1-yl]acetic acid?
The InChIKey is BLUUXGQWFLLLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O4/c13-9(14)7-11-3-1-4-12(6-2-5-11)8-10(15)16/h1-8H2,(H,13,14)(H,15,16).
What are the key properties of 2-[5-(carboxymethyl)-1,5-diazocan-1-yl]acetic acid?
2-[5-(carboxymethyl)-1,5-diazocan-1-yl]acetic acid has a molecular weight of 230.26 g/mol, XLogP of -0.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(carboxymethyl)-1,5-diazocan-1-yl]acetic acid is sourced from PubChem (CID 4776245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).