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

C12H21NO3 — CID 102029105

IUPAC(2R,3R,5Z,8R)-2-ethyl-3-hydroxy-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]1O
InChIInChI=1S/C12H21NO3/c1-4-10-9(14)7-5-6-8-11(16-10)12(15)13(2)3/h5-6,9-11,14H,4,7-8H2,1-3H3/b6-5-/t9-,10-,11-/m1/s1
InChIKeyBBQWYONEIQKHIU-KJLGVMNDSA-N
MW227.30 g/mol
LogP0.95
Rot. Bonds2

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

(2R,3R,5Z,8R)-2-ethyl-3-hydroxy-N,N-dimethyl-3,4,7,8-tetrahydro-2H-oxocine-8-carboxamide (PubChem CID 102029105) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is (2R,3R,5Z,8R)-2-ethyl-3-hydroxy-N,N-dimethyl-3,4,7,8-tetrahydro-2H-oxocine-8-carboxamide.

Molecular Properties

Compound Name(2R,3R,5Z,8R)-2-ethyl-3-hydroxy-N,N-dimethyl-3,4,7,8-tetrahydro-2H-oxocine-8-carboxamide
PubChem CID102029105
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name(2R,3R,5Z,8R)-2-ethyl-3-hydroxy-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]1O
InChIInChI=1S/C12H21NO3/c1-4-10-9(14)7-5-6-8-11(16-10)12(15)13(2)3/h5-6,9-11,14H,4,7-8H2,1-3H3/b6-5-/t9-,10-,11-/m1/s1
InChIKeyBBQWYONEIQKHIU-KJLGVMNDSA-N
XLogP0.95
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (2R,3R,5Z,8R)-2-ethyl-3-hydroxy-N,N-dimethyl-3,4,7,8-tetrahydro-2H-oxocine-8-carboxamide?
The IUPAC name of (2R,3R,5Z,8R)-2-ethyl-3-hydroxy-N,N-dimethyl-3,4,7,8-tetrahydro-2H-oxocine-8-carboxamide (CID 102029105) is (2R,3R,5Z,8R)-2-ethyl-3-hydroxy-N,N-dimethyl-3,4,7,8-tetrahydro-2H-oxocine-8-carboxamide.
What is the SMILES notation for (2R,3R,5Z,8R)-2-ethyl-3-hydroxy-N,N-dimethyl-3,4,7,8-tetrahydro-2H-oxocine-8-carboxamide?
The canonical SMILES for (2R,3R,5Z,8R)-2-ethyl-3-hydroxy-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]1O.
What is the InChIKey of (2R,3R,5Z,8R)-2-ethyl-3-hydroxy-N,N-dimethyl-3,4,7,8-tetrahydro-2H-oxocine-8-carboxamide?
The InChIKey is BBQWYONEIQKHIU-KJLGVMNDSA-N. The full InChI is InChI=1S/C12H21NO3/c1-4-10-9(14)7-5-6-8-11(16-10)12(15)13(2)3/h5-6,9-11,14H,4,7-8H2,1-3H3/b6-5-/t9-,10-,11-/m1/s1.
What are the key properties of (2R,3R,5Z,8R)-2-ethyl-3-hydroxy-N,N-dimethyl-3,4,7,8-tetrahydro-2H-oxocine-8-carboxamide?
(2R,3R,5Z,8R)-2-ethyl-3-hydroxy-N,N-dimethyl-3,4,7,8-tetrahydro-2H-oxocine-8-carboxamide has a molecular weight of 227.30 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5Z,8R)-2-ethyl-3-hydroxy-N,N-dimethyl-3,4,7,8-tetrahydro-2H-oxocine-8-carboxamide is sourced from PubChem (CID 102029105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).