[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate

C16H21N3O4 — CID 7550538

IUPAC[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCc1noc(C)c1C(=O)OCC(=O)N(C)C1(C#N)CCCCC1
InChIInChI=1S/C16H21N3O4/c1-11-14(12(2)23-18-11)15(21)22-9-13(20)19(3)16(10-17)7-5-4-6-8-16/h4-9H2,1-3H3
InChIKeyPBHHKSYCNBOSPA-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.13
Rot. Bonds4

About [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate

[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate (PubChem CID 7550538) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
PubChem CID7550538
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCc1noc(C)c1C(=O)OCC(=O)N(C)C1(C#N)CCCCC1
InChIInChI=1S/C16H21N3O4/c1-11-14(12(2)23-18-11)15(21)22-9-13(20)19(3)16(10-17)7-5-4-6-8-16/h4-9H2,1-3H3
InChIKeyPBHHKSYCNBOSPA-UHFFFAOYSA-N
XLogP2.13
TPSA96.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate (CID 7550538) is [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate is Cc1noc(C)c1C(=O)OCC(=O)N(C)C1(C#N)CCCCC1.
What is the InChIKey of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The InChIKey is PBHHKSYCNBOSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-11-14(12(2)23-18-11)15(21)22-9-13(20)19(3)16(10-17)7-5-4-6-8-16/h4-9H2,1-3H3.
What are the key properties of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate has a molecular weight of 319.36 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 7550538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).