[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 1-ethylbenzotriazole-5-carboxylate

C16H20N4O4 — CID 7806153

IUPAC[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 1-ethylbenzotriazole-5-carboxylate
SMILESCCn1nnc2cc(C(=O)OCC(=O)NC[C@H]3CCCO3)ccc21
InChIInChI=1S/C16H20N4O4/c1-2-20-14-6-5-11(8-13(14)18-19-20)16(22)24-10-15(21)17-9-12-4-3-7-23-12/h5-6,8,12H,2-4,7,9-10H2,1H3,(H,17,21)/t12-/m1/s1
InChIKeyVVRWNLTXHUWCIE-GFCCVEGCSA-N
MW332.36 g/mol
LogP0.90
Rot. Bonds6

About [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 1-ethylbenzotriazole-5-carboxylate

[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 1-ethylbenzotriazole-5-carboxylate (PubChem CID 7806153) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 1-ethylbenzotriazole-5-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 1-ethylbenzotriazole-5-carboxylate
PubChem CID7806153
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Name[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 1-ethylbenzotriazole-5-carboxylate
SMILESCCn1nnc2cc(C(=O)OCC(=O)NC[C@H]3CCCO3)ccc21
InChIInChI=1S/C16H20N4O4/c1-2-20-14-6-5-11(8-13(14)18-19-20)16(22)24-10-15(21)17-9-12-4-3-7-23-12/h5-6,8,12H,2-4,7,9-10H2,1H3,(H,17,21)/t12-/m1/s1
InChIKeyVVRWNLTXHUWCIE-GFCCVEGCSA-N
XLogP0.90
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-ethyl-N-[2-[(2S)-oxolan-2-yl]ethyl]benzotriazole-5-carboxamide
CID 30894759
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 3,4-dimethoxybenzoate
CID 8011905
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 3,4-dichlorobenzoate
CID 7864832
[2-(benzylamino)-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7806129
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4-ethylbenzoate
CID 2607157
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7806200
[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7806199
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7805737
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7806112
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-methoxybenzoate
CID 4129063
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] pyridine-4-carboxylate
CID 7783951
[2-(2,4-dimethylanilino)-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7806151

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 1-ethylbenzotriazole-5-carboxylate?
The IUPAC name of [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 1-ethylbenzotriazole-5-carboxylate (CID 7806153) is [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 1-ethylbenzotriazole-5-carboxylate.
What is the SMILES notation for [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 1-ethylbenzotriazole-5-carboxylate?
The canonical SMILES for [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 1-ethylbenzotriazole-5-carboxylate is CCn1nnc2cc(C(=O)OCC(=O)NC[C@H]3CCCO3)ccc21.
What is the InChIKey of [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 1-ethylbenzotriazole-5-carboxylate?
The InChIKey is VVRWNLTXHUWCIE-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H20N4O4/c1-2-20-14-6-5-11(8-13(14)18-19-20)16(22)24-10-15(21)17-9-12-4-3-7-23-12/h5-6,8,12H,2-4,7,9-10H2,1H3,(H,17,21)/t12-/m1/s1.
What are the key properties of [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 1-ethylbenzotriazole-5-carboxylate?
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 1-ethylbenzotriazole-5-carboxylate has a molecular weight of 332.36 g/mol, XLogP of 0.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 1-ethylbenzotriazole-5-carboxylate is sourced from PubChem (CID 7806153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).