2-[3,9-bis(carboxymethyl)-14-oxa-3,6,9-triazabicyclo[9.2.1]tetradecan-6-yl]acetic acid

C16H27N3O7 — CID 67794894

IUPAC2-[3,9-bis(carboxymethyl)-14-oxa-3,6,9-triazabicyclo[9.2.1]tetradecan-6-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CC2CCC(CN(CC(=O)O)CC1)O2
InChIInChI=1S/C16H27N3O7/c20-14(21)9-17-3-5-18(10-15(22)23)7-12-1-2-13(26-12)8-19(6-4-17)11-16(24)25/h12-13H,1-11H2,(H,20,21)(H,22,23)(H,24,25)
InChIKeyIYVICEINGSUYQO-UHFFFAOYSA-N
MW373.41 g/mol
LogP-1.29
Rot. Bonds6

About 2-[3,9-bis(carboxymethyl)-14-oxa-3,6,9-triazabicyclo[9.2.1]tetradecan-6-yl]acetic acid

2-[3,9-bis(carboxymethyl)-14-oxa-3,6,9-triazabicyclo[9.2.1]tetradecan-6-yl]acetic acid (PubChem CID 67794894) has the molecular formula C16H27N3O7 and a molecular weight of 373.41 g/mol. Its IUPAC name is 2-[3,9-bis(carboxymethyl)-14-oxa-3,6,9-triazabicyclo[9.2.1]tetradecan-6-yl]acetic acid.

Molecular Properties

Compound Name2-[3,9-bis(carboxymethyl)-14-oxa-3,6,9-triazabicyclo[9.2.1]tetradecan-6-yl]acetic acid
PubChem CID67794894
Molecular FormulaC16H27N3O7
Molecular Weight373.41 g/mol
Exact Mass373.18
IUPAC Name2-[3,9-bis(carboxymethyl)-14-oxa-3,6,9-triazabicyclo[9.2.1]tetradecan-6-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CC2CCC(CN(CC(=O)O)CC1)O2
InChIInChI=1S/C16H27N3O7/c20-14(21)9-17-3-5-18(10-15(22)23)7-12-1-2-13(26-12)8-19(6-4-17)11-16(24)25/h12-13H,1-11H2,(H,20,21)(H,22,23)(H,24,25)
InChIKeyIYVICEINGSUYQO-UHFFFAOYSA-N
XLogP-1.29
TPSA130.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 5-1.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[3,9-bis(carboxymethyl)-14-oxa-3,6,9-triazabicyclo[9.2.1]tetradecan-6-yl]acetic acid with MolForge

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Related Compounds

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2-(4-((Tetrahydrofuran-2-yl)methyl)piperazin-1-yl)acetic acid hydrochloride
CID 67009184
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CID 9910552
2-[[5-[[Bis(carboxymethyl)amino]methyl]oxolan-2-yl]methyl-(carboxymethyl)amino]acetic acid
CID 23422392
2-[Ethyl(oxolan-2-ylmethyl)amino]acetic acid
CID 55027250
2-[Butan-2-yl(oxolan-2-ylmethyl)amino]acetic acid
CID 60835003
2-[Oxolan-2-ylmethyl(propan-2-yl)amino]acetic acid
CID 60838267
2-[Oxolan-2-ylmethyl(propyl)amino]acetic acid
CID 61007902
2-[2-Methoxyethyl(oxolan-2-ylmethyl)amino]acetic acid
CID 61535122

Frequently Asked Questions

What is the IUPAC name of 2-[3,9-bis(carboxymethyl)-14-oxa-3,6,9-triazabicyclo[9.2.1]tetradecan-6-yl]acetic acid?
The IUPAC name of 2-[3,9-bis(carboxymethyl)-14-oxa-3,6,9-triazabicyclo[9.2.1]tetradecan-6-yl]acetic acid (CID 67794894) is 2-[3,9-bis(carboxymethyl)-14-oxa-3,6,9-triazabicyclo[9.2.1]tetradecan-6-yl]acetic acid.
What is the SMILES notation for 2-[3,9-bis(carboxymethyl)-14-oxa-3,6,9-triazabicyclo[9.2.1]tetradecan-6-yl]acetic acid?
The canonical SMILES for 2-[3,9-bis(carboxymethyl)-14-oxa-3,6,9-triazabicyclo[9.2.1]tetradecan-6-yl]acetic acid is O=C(O)CN1CCN(CC(=O)O)CC2CCC(CN(CC(=O)O)CC1)O2.
What is the InChIKey of 2-[3,9-bis(carboxymethyl)-14-oxa-3,6,9-triazabicyclo[9.2.1]tetradecan-6-yl]acetic acid?
The InChIKey is IYVICEINGSUYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O7/c20-14(21)9-17-3-5-18(10-15(22)23)7-12-1-2-13(26-12)8-19(6-4-17)11-16(24)25/h12-13H,1-11H2,(H,20,21)(H,22,23)(H,24,25).
What are the key properties of 2-[3,9-bis(carboxymethyl)-14-oxa-3,6,9-triazabicyclo[9.2.1]tetradecan-6-yl]acetic acid?
2-[3,9-bis(carboxymethyl)-14-oxa-3,6,9-triazabicyclo[9.2.1]tetradecan-6-yl]acetic acid has a molecular weight of 373.41 g/mol, XLogP of -1.29, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,9-bis(carboxymethyl)-14-oxa-3,6,9-triazabicyclo[9.2.1]tetradecan-6-yl]acetic acid is sourced from PubChem (CID 67794894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).