(2S,3R,5Z,8R)-3-bromo-2-ethyl-N,N-dimethyl-3,4,7,8-tetrahydro-2H-oxocine-8-carboxamide

C12H20BrNO2 — CID 139121275

IUPAC(2S,3R,5Z,8R)-3-bromo-2-ethyl-N,N-dimethyl-3,4,7,8-tetrahydro-2H-oxocine-8-carboxamide
SMILESCC[C@@H]1O[C@@H](C(=O)N(C)C)C/C=C\C[C@H]1Br
InChIInChI=1S/C12H20BrNO2/c1-4-10-9(13)7-5-6-8-11(16-10)12(15)14(2)3/h5-6,9-11H,4,7-8H2,1-3H3/b6-5-/t9-,10+,11-/m1/s1
InChIKeySNYSVYAXQRLYSC-FECYFJFNSA-N
MW290.20 g/mol
LogP2.35
Rot. Bonds2

About (2S,3R,5Z,8R)-3-bromo-2-ethyl-N,N-dimethyl-3,4,7,8-tetrahydro-2H-oxocine-8-carboxamide

(2S,3R,5Z,8R)-3-bromo-2-ethyl-N,N-dimethyl-3,4,7,8-tetrahydro-2H-oxocine-8-carboxamide (PubChem CID 139121275) has the molecular formula C12H20BrNO2 and a molecular weight of 290.20 g/mol. Its IUPAC name is (2S,3R,5Z,8R)-3-bromo-2-ethyl-N,N-dimethyl-3,4,7,8-tetrahydro-2H-oxocine-8-carboxamide.

Molecular Properties

Compound Name(2S,3R,5Z,8R)-3-bromo-2-ethyl-N,N-dimethyl-3,4,7,8-tetrahydro-2H-oxocine-8-carboxamide
PubChem CID139121275
Molecular FormulaC12H20BrNO2
Molecular Weight290.20 g/mol
Exact Mass289.07
IUPAC Name(2S,3R,5Z,8R)-3-bromo-2-ethyl-N,N-dimethyl-3,4,7,8-tetrahydro-2H-oxocine-8-carboxamide
SMILESCC[C@@H]1O[C@@H](C(=O)N(C)C)C/C=C\C[C@H]1Br
InChIInChI=1S/C12H20BrNO2/c1-4-10-9(13)7-5-6-8-11(16-10)12(15)14(2)3/h5-6,9-11H,4,7-8H2,1-3H3/b6-5-/t9-,10+,11-/m1/s1
InChIKeySNYSVYAXQRLYSC-FECYFJFNSA-N
XLogP2.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.20
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,5Z,8R)-3-bromo-2-ethyl-N,N-dimethyl-3,4,7,8-tetrahydro-2H-oxocine-8-carboxamide?
The IUPAC name of (2S,3R,5Z,8R)-3-bromo-2-ethyl-N,N-dimethyl-3,4,7,8-tetrahydro-2H-oxocine-8-carboxamide (CID 139121275) is (2S,3R,5Z,8R)-3-bromo-2-ethyl-N,N-dimethyl-3,4,7,8-tetrahydro-2H-oxocine-8-carboxamide.
What is the SMILES notation for (2S,3R,5Z,8R)-3-bromo-2-ethyl-N,N-dimethyl-3,4,7,8-tetrahydro-2H-oxocine-8-carboxamide?
The canonical SMILES for (2S,3R,5Z,8R)-3-bromo-2-ethyl-N,N-dimethyl-3,4,7,8-tetrahydro-2H-oxocine-8-carboxamide is CC[C@@H]1O[C@@H](C(=O)N(C)C)C/C=C\C[C@H]1Br.
What is the InChIKey of (2S,3R,5Z,8R)-3-bromo-2-ethyl-N,N-dimethyl-3,4,7,8-tetrahydro-2H-oxocine-8-carboxamide?
The InChIKey is SNYSVYAXQRLYSC-FECYFJFNSA-N. The full InChI is InChI=1S/C12H20BrNO2/c1-4-10-9(13)7-5-6-8-11(16-10)12(15)14(2)3/h5-6,9-11H,4,7-8H2,1-3H3/b6-5-/t9-,10+,11-/m1/s1.
What are the key properties of (2S,3R,5Z,8R)-3-bromo-2-ethyl-N,N-dimethyl-3,4,7,8-tetrahydro-2H-oxocine-8-carboxamide?
(2S,3R,5Z,8R)-3-bromo-2-ethyl-N,N-dimethyl-3,4,7,8-tetrahydro-2H-oxocine-8-carboxamide has a molecular weight of 290.20 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5Z,8R)-3-bromo-2-ethyl-N,N-dimethyl-3,4,7,8-tetrahydro-2H-oxocine-8-carboxamide is sourced from PubChem (CID 139121275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).