[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate

C18H24N4O3 — CID 7805898

IUPAC[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
SMILESCCn1nnc2cc(C(=O)OCC(=O)N[C@@H]3CCCC[C@@H]3C)ccc21
InChIInChI=1S/C18H24N4O3/c1-3-22-16-9-8-13(10-15(16)20-21-22)18(24)25-11-17(23)19-14-7-5-4-6-12(14)2/h8-10,12,14H,3-7,11H2,1-2H3,(H,19,23)/t12-,14+/m0/s1
InChIKeyCDZMXQXNMOTQHJ-GXTWGEPZSA-N
MW344.42 g/mol
LogP2.30
Rot. Bonds5

About [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate

[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate (PubChem CID 7805898) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate.

Molecular Properties

Compound Name[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
PubChem CID7805898
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Name[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
SMILESCCn1nnc2cc(C(=O)OCC(=O)N[C@@H]3CCCC[C@@H]3C)ccc21
InChIInChI=1S/C18H24N4O3/c1-3-22-16-9-8-13(10-15(16)20-21-22)18(24)25-11-17(23)19-14-7-5-4-6-12(14)2/h8-10,12,14H,3-7,11H2,1-2H3,(H,19,23)/t12-,14+/m0/s1
InChIKeyCDZMXQXNMOTQHJ-GXTWGEPZSA-N
XLogP2.30
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[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
1-ethyl-N-[(1R,2R)-2-methylcyclohexyl]benzotriazole-5-carboxamide
CID 26800374
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7805894
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7806153
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 7171281
[2-(benzylamino)-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7806129
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-hydroxy-4-methylbenzoate
CID 46660736
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-fluorobenzoate
CID 2627211
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] benzoate
CID 2516908
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-ethoxybenzoate
CID 2441435
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methylbenzoate
CID 2562901

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate?
The IUPAC name of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate (CID 7805898) is [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate.
What is the SMILES notation for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate?
The canonical SMILES for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate is CCn1nnc2cc(C(=O)OCC(=O)N[C@@H]3CCCC[C@@H]3C)ccc21.
What is the InChIKey of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate?
The InChIKey is CDZMXQXNMOTQHJ-GXTWGEPZSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-3-22-16-9-8-13(10-15(16)20-21-22)18(24)25-11-17(23)19-14-7-5-4-6-12(14)2/h8-10,12,14H,3-7,11H2,1-2H3,(H,19,23)/t12-,14+/m0/s1.
What are the key properties of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate?
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate has a molecular weight of 344.42 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate is sourced from PubChem (CID 7805898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).