[(1S,2E,6S)-6-methyl-6-(morpholine-4-carbonyl)cyclooct-2-en-1-yl] N-methylcarbamate

C16H26N2O4 — CID 158403169

IUPAC[(1S,2E,6S)-6-methyl-6-(morpholine-4-carbonyl)cyclooct-2-en-1-yl] N-methylcarbamate
SMILESCNC(=O)O[C@@H]1/C=C\CC[C@](C)(C(=O)N2CCOCC2)CC1
InChIInChI=1S/C16H26N2O4/c1-16(14(19)18-9-11-21-12-10-18)7-4-3-5-13(6-8-16)22-15(20)17-2/h3,5,13H,4,6-12H2,1-2H3,(H,17,20)/b5-3-/t13-,16+/m1/s1
InChIKeyGYIVCNNRDRATPB-ILVPNPQQSA-N
MW310.39 g/mol
LogP1.71
Rot. Bonds2

About [(1S,2E,6S)-6-methyl-6-(morpholine-4-carbonyl)cyclooct-2-en-1-yl] N-methylcarbamate

[(1S,2E,6S)-6-methyl-6-(morpholine-4-carbonyl)cyclooct-2-en-1-yl] N-methylcarbamate (PubChem CID 158403169) has the molecular formula C16H26N2O4 and a molecular weight of 310.39 g/mol. Its IUPAC name is [(1S,2E,6S)-6-methyl-6-(morpholine-4-carbonyl)cyclooct-2-en-1-yl] N-methylcarbamate.

Molecular Properties

Compound Name[(1S,2E,6S)-6-methyl-6-(morpholine-4-carbonyl)cyclooct-2-en-1-yl] N-methylcarbamate
PubChem CID158403169
Molecular FormulaC16H26N2O4
Molecular Weight310.39 g/mol
Exact Mass310.19
IUPAC Name[(1S,2E,6S)-6-methyl-6-(morpholine-4-carbonyl)cyclooct-2-en-1-yl] N-methylcarbamate
SMILESCNC(=O)O[C@@H]1/C=C\CC[C@](C)(C(=O)N2CCOCC2)CC1
InChIInChI=1S/C16H26N2O4/c1-16(14(19)18-9-11-21-12-10-18)7-4-3-5-13(6-8-16)22-15(20)17-2/h3,5,13H,4,6-12H2,1-2H3,(H,17,20)/b5-3-/t13-,16+/m1/s1
InChIKeyGYIVCNNRDRATPB-ILVPNPQQSA-N
XLogP1.71
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,2E,6S)-6-methyl-6-(morpholine-4-carbonyl)cyclooct-2-en-1-yl] N-methylcarbamate?
The IUPAC name of [(1S,2E,6S)-6-methyl-6-(morpholine-4-carbonyl)cyclooct-2-en-1-yl] N-methylcarbamate (CID 158403169) is [(1S,2E,6S)-6-methyl-6-(morpholine-4-carbonyl)cyclooct-2-en-1-yl] N-methylcarbamate.
What is the SMILES notation for [(1S,2E,6S)-6-methyl-6-(morpholine-4-carbonyl)cyclooct-2-en-1-yl] N-methylcarbamate?
The canonical SMILES for [(1S,2E,6S)-6-methyl-6-(morpholine-4-carbonyl)cyclooct-2-en-1-yl] N-methylcarbamate is CNC(=O)O[C@@H]1/C=C\CC[C@](C)(C(=O)N2CCOCC2)CC1.
What is the InChIKey of [(1S,2E,6S)-6-methyl-6-(morpholine-4-carbonyl)cyclooct-2-en-1-yl] N-methylcarbamate?
The InChIKey is GYIVCNNRDRATPB-ILVPNPQQSA-N. The full InChI is InChI=1S/C16H26N2O4/c1-16(14(19)18-9-11-21-12-10-18)7-4-3-5-13(6-8-16)22-15(20)17-2/h3,5,13H,4,6-12H2,1-2H3,(H,17,20)/b5-3-/t13-,16+/m1/s1.
What are the key properties of [(1S,2E,6S)-6-methyl-6-(morpholine-4-carbonyl)cyclooct-2-en-1-yl] N-methylcarbamate?
[(1S,2E,6S)-6-methyl-6-(morpholine-4-carbonyl)cyclooct-2-en-1-yl] N-methylcarbamate has a molecular weight of 310.39 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2E,6S)-6-methyl-6-(morpholine-4-carbonyl)cyclooct-2-en-1-yl] N-methylcarbamate is sourced from PubChem (CID 158403169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).