1-[methyl-[(1R)-2-oxocyclohexyl]carbamoyl]oxyethyl oxane-4-carboxylate

C16H25NO6 — CID 155003212

IUPAC1-[methyl-[(1R)-2-oxocyclohexyl]carbamoyl]oxyethyl oxane-4-carboxylate
SMILESCC(OC(=O)C1CCOCC1)OC(=O)N(C)[C@@H]1CCCCC1=O
InChIInChI=1S/C16H25NO6/c1-11(22-15(19)12-7-9-21-10-8-12)23-16(20)17(2)13-5-3-4-6-14(13)18/h11-13H,3-10H2,1-2H3/t11?,13-/m1/s1
InChIKeyPTGNAFBRDIYDGP-GLGOKHISSA-N
MW327.38 g/mol
LogP1.88
Rot. Bonds4

About 1-[methyl-[(1R)-2-oxocyclohexyl]carbamoyl]oxyethyl oxane-4-carboxylate

1-[methyl-[(1R)-2-oxocyclohexyl]carbamoyl]oxyethyl oxane-4-carboxylate (PubChem CID 155003212) has the molecular formula C16H25NO6 and a molecular weight of 327.38 g/mol. Its IUPAC name is 1-[methyl-[(1R)-2-oxocyclohexyl]carbamoyl]oxyethyl oxane-4-carboxylate.

Molecular Properties

Compound Name1-[methyl-[(1R)-2-oxocyclohexyl]carbamoyl]oxyethyl oxane-4-carboxylate
PubChem CID155003212
Molecular FormulaC16H25NO6
Molecular Weight327.38 g/mol
Exact Mass327.17
IUPAC Name1-[methyl-[(1R)-2-oxocyclohexyl]carbamoyl]oxyethyl oxane-4-carboxylate
SMILESCC(OC(=O)C1CCOCC1)OC(=O)N(C)[C@@H]1CCCCC1=O
InChIInChI=1S/C16H25NO6/c1-11(22-15(19)12-7-9-21-10-8-12)23-16(20)17(2)13-5-3-4-6-14(13)18/h11-13H,3-10H2,1-2H3/t11?,13-/m1/s1
InChIKeyPTGNAFBRDIYDGP-GLGOKHISSA-N
XLogP1.88
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[methyl-[(1R)-2-oxocyclohexyl]carbamoyl]oxyethyl oxane-4-carboxylate?
The IUPAC name of 1-[methyl-[(1R)-2-oxocyclohexyl]carbamoyl]oxyethyl oxane-4-carboxylate (CID 155003212) is 1-[methyl-[(1R)-2-oxocyclohexyl]carbamoyl]oxyethyl oxane-4-carboxylate.
What is the SMILES notation for 1-[methyl-[(1R)-2-oxocyclohexyl]carbamoyl]oxyethyl oxane-4-carboxylate?
The canonical SMILES for 1-[methyl-[(1R)-2-oxocyclohexyl]carbamoyl]oxyethyl oxane-4-carboxylate is CC(OC(=O)C1CCOCC1)OC(=O)N(C)[C@@H]1CCCCC1=O.
What is the InChIKey of 1-[methyl-[(1R)-2-oxocyclohexyl]carbamoyl]oxyethyl oxane-4-carboxylate?
The InChIKey is PTGNAFBRDIYDGP-GLGOKHISSA-N. The full InChI is InChI=1S/C16H25NO6/c1-11(22-15(19)12-7-9-21-10-8-12)23-16(20)17(2)13-5-3-4-6-14(13)18/h11-13H,3-10H2,1-2H3/t11?,13-/m1/s1.
What are the key properties of 1-[methyl-[(1R)-2-oxocyclohexyl]carbamoyl]oxyethyl oxane-4-carboxylate?
1-[methyl-[(1R)-2-oxocyclohexyl]carbamoyl]oxyethyl oxane-4-carboxylate has a molecular weight of 327.38 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl-[(1R)-2-oxocyclohexyl]carbamoyl]oxyethyl oxane-4-carboxylate is sourced from PubChem (CID 155003212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).