2-(aziridin-1-yl)acetate;2-[4-(carboxylatomethyl)-7,10-dioxido-1,4,7,10-tetrazacyclododec-1-yl]acetate;ethenone;methane

C21H34N5O10-5 — CID 161153569

About 2-(aziridin-1-yl)acetate;2-[4-(carboxylatomethyl)-7,10-dioxido-1,4,7,10-tetrazacyclododec-1-yl]acetate;ethenone;methane

2-(aziridin-1-yl)acetate;2-[4-(carboxylatomethyl)-7,10-dioxido-1,4,7,10-tetrazacyclododec-1-yl]acetate;ethenone;methane (PubChem CID 161153569) has the molecular formula C21H34N5O10-5 and a molecular weight of 516.53 g/mol. Its IUPAC name is 2-(aziridin-1-yl)acetate;2-[4-(carboxylatomethyl)-7,10-dioxido-1,4,7,10-tetrazacyclododec-1-yl]acetate;ethenone;methane.

Molecular Properties

• Compound Name: 2-(aziridin-1-yl)acetate;2-[4-(carboxylatomethyl)-7,10-dioxido-1,4,7,10-tetrazacyclododec-1-yl]acetate;ethenone;methane
• PubChem CID: 161153569
• Molecular Formula: C21H34N5O10-5
• Molecular Weight: 516.53 g/mol
• Exact Mass: 516.23
• IUPAC Name: 2-(aziridin-1-yl)acetate;2-[4-(carboxylatomethyl)-7,10-dioxido-1,4,7,10-tetrazacyclododec-1-yl]acetate;ethenone;methane
• SMILES: C.C=C=O.C=C=O.O=C([O-])CN1CC1.O=C([O-])CN1CCN([O-])CCN([O-])CCN(CC(=O)[O-])CC1
• InChI: InChI=1S/C12H22N4O6.C4H7NO2.2C2H2O.CH4/c17-11(18)9-13-1-2-14(10-12(19)20)4-6-16(22)8-7-15(21)5-3-13;6-4(7)3-5-1-2-5;2*1-2-3;/h1-10H2,(H,17,18)(H,19,20);1-3H2,(H,6,7);2*1H2;1H4/q-2;;;;/p-3
• InChIKey: UOZTYCSDKYAVQZ-UHFFFAOYSA-K
• XLogP: -5.60
• TPSA: 216.62 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.53
LogP ≤ 5	-5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(aziridin-1-yl)acetate;2-[4-(carboxylatomethyl)-7,10-dioxido-1,4,7,10-tetrazacyclododec-1-yl]acetate;ethenone;methane?

The IUPAC name of 2-(aziridin-1-yl)acetate;2-[4-(carboxylatomethyl)-7,10-dioxido-1,4,7,10-tetrazacyclododec-1-yl]acetate;ethenone;methane (CID 161153569) is 2-(aziridin-1-yl)acetate;2-[4-(carboxylatomethyl)-7,10-dioxido-1,4,7,10-tetrazacyclododec-1-yl]acetate;ethenone;methane.

What is the SMILES notation for 2-(aziridin-1-yl)acetate;2-[4-(carboxylatomethyl)-7,10-dioxido-1,4,7,10-tetrazacyclododec-1-yl]acetate;ethenone;methane?

The canonical SMILES for 2-(aziridin-1-yl)acetate;2-[4-(carboxylatomethyl)-7,10-dioxido-1,4,7,10-tetrazacyclododec-1-yl]acetate;ethenone;methane is C.C=C=O.C=C=O.O=C([O-])CN1CC1.O=C([O-])CN1CCN([O-])CCN([O-])CCN(CC(=O)[O-])CC1.

What is the InChIKey of 2-(aziridin-1-yl)acetate;2-[4-(carboxylatomethyl)-7,10-dioxido-1,4,7,10-tetrazacyclododec-1-yl]acetate;ethenone;methane?

The InChIKey is UOZTYCSDKYAVQZ-UHFFFAOYSA-K. The full InChI is InChI=1S/C12H22N4O6.C4H7NO2.2C2H2O.CH4/c17-11(18)9-13-1-2-14(10-12(19)20)4-6-16(22)8-7-15(21)5-3-13;6-4(7)3-5-1-2-5;2*1-2-3;/h1-10H2,(H,17,18)(H,19,20);1-3H2,(H,6,7);2*1H2;1H4/q-2;;;;/p-3.

What are the key properties of 2-(aziridin-1-yl)acetate;2-[4-(carboxylatomethyl)-7,10-dioxido-1,4,7,10-tetrazacyclododec-1-yl]acetate;ethenone;methane?

2-(aziridin-1-yl)acetate;2-[4-(carboxylatomethyl)-7,10-dioxido-1,4,7,10-tetrazacyclododec-1-yl]acetate;ethenone;methane has a molecular weight of 516.53 g/mol, XLogP of -5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(aziridin-1-yl)acetate;2-[4-(carboxylatomethyl)-7,10-dioxido-1,4,7,10-tetrazacyclododec-1-yl]acetate;ethenone;methane is sourced from PubChem (CID 161153569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).