[(2S)-oxolan-2-yl]methyl (5R,6S)-4-methylidene-2-oxo-6-(4-propoxyphenyl)-1,3-diazinane-5-carboxylate

C20H26N2O5 — CID 2252272

IUPAC[(2S)-oxolan-2-yl]methyl (5R,6S)-4-methylidene-2-oxo-6-(4-propoxyphenyl)-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=O)NC(c2ccc(OCCC)cc2)[C@H]1C(=O)OC[C@@H]1CCCO1
InChIInChI=1S/C20H26N2O5/c1-3-10-25-15-8-6-14(7-9-15)18-17(13(2)21-20(24)22-18)19(23)27-12-16-5-4-11-26-16/h6-9,16-18H,2-5,10-12H2,1H3,(H2,21,22,24)/t16-,17-,18?/m0/s1
InChIKeyPQBGWGLMBXUPTQ-UBFHEZILSA-N
MW374.44 g/mol
LogP2.68
Rot. Bonds7

About [(2S)-oxolan-2-yl]methyl (5R,6S)-4-methylidene-2-oxo-6-(4-propoxyphenyl)-1,3-diazinane-5-carboxylate

[(2S)-oxolan-2-yl]methyl (5R,6S)-4-methylidene-2-oxo-6-(4-propoxyphenyl)-1,3-diazinane-5-carboxylate (PubChem CID 2252272) has the molecular formula C20H26N2O5 and a molecular weight of 374.44 g/mol. Its IUPAC name is [(2S)-oxolan-2-yl]methyl (5R,6S)-4-methylidene-2-oxo-6-(4-propoxyphenyl)-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Name[(2S)-oxolan-2-yl]methyl (5R,6S)-4-methylidene-2-oxo-6-(4-propoxyphenyl)-1,3-diazinane-5-carboxylate
PubChem CID2252272
Molecular FormulaC20H26N2O5
Molecular Weight374.44 g/mol
Exact Mass374.18
IUPAC Name[(2S)-oxolan-2-yl]methyl (5R,6S)-4-methylidene-2-oxo-6-(4-propoxyphenyl)-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=O)NC(c2ccc(OCCC)cc2)[C@H]1C(=O)OC[C@@H]1CCCO1
InChIInChI=1S/C20H26N2O5/c1-3-10-25-15-8-6-14(7-9-15)18-17(13(2)21-20(24)22-18)19(23)27-12-16-5-4-11-26-16/h6-9,16-18H,2-5,10-12H2,1H3,(H2,21,22,24)/t16-,17-,18?/m0/s1
InChIKeyPQBGWGLMBXUPTQ-UBFHEZILSA-N
XLogP2.68
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2S)-oxolan-2-yl]methyl (5R,6S)-4-methylidene-2-oxo-6-(4-propoxyphenyl)-1,3-diazinane-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (5R,6S)-4-methylidene-2-oxo-6-(4-propoxyphenyl)-1,3-diazinane-5-carboxylate
CID 2141555
[(2S)-oxolan-2-yl]methyl (5R,6S)-4-methylidene-2-oxo-6-(2-propoxyphenyl)-1,3-diazinane-5-carboxylate
CID 2167772
(4-methylcyclohexyl) (5R,6S)-4-methylidene-2-oxo-6-(4-propoxyphenyl)-1,3-diazinane-5-carboxylate
CID 2054466
oxolan-2-ylmethyl 6-methyl-2-oxo-4-(4-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2854515
butyl (4S,5R)-4-(4-bromophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2054905
oxolan-2-ylmethyl 4-methylidene-2-oxo-6-(2-propan-2-yloxyphenyl)-1,3-diazinane-5-carboxylate
CID 4220633
butyl (4R,5S)-4-(4-fluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2252729
pentyl (4S,5R)-4-(4-bromophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2167715
[(2R)-oxolan-2-yl]methyl (4R)-4-(4-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1267428
benzyl 4-methylidene-2-oxo-6-(4-phenylmethoxyphenyl)-1,3-diazinane-5-carboxylate
CID 3648309
2-phenylethyl 4-methylidene-2-oxo-6-(4-phenylmethoxyphenyl)-1,3-diazinane-5-carboxylate
CID 4067959
methyl 4-(4-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 4574997

Frequently Asked Questions

What is the IUPAC name of [(2S)-oxolan-2-yl]methyl (5R,6S)-4-methylidene-2-oxo-6-(4-propoxyphenyl)-1,3-diazinane-5-carboxylate?
The IUPAC name of [(2S)-oxolan-2-yl]methyl (5R,6S)-4-methylidene-2-oxo-6-(4-propoxyphenyl)-1,3-diazinane-5-carboxylate (CID 2252272) is [(2S)-oxolan-2-yl]methyl (5R,6S)-4-methylidene-2-oxo-6-(4-propoxyphenyl)-1,3-diazinane-5-carboxylate.
What is the SMILES notation for [(2S)-oxolan-2-yl]methyl (5R,6S)-4-methylidene-2-oxo-6-(4-propoxyphenyl)-1,3-diazinane-5-carboxylate?
The canonical SMILES for [(2S)-oxolan-2-yl]methyl (5R,6S)-4-methylidene-2-oxo-6-(4-propoxyphenyl)-1,3-diazinane-5-carboxylate is C=C1NC(=O)NC(c2ccc(OCCC)cc2)[C@H]1C(=O)OC[C@@H]1CCCO1.
What is the InChIKey of [(2S)-oxolan-2-yl]methyl (5R,6S)-4-methylidene-2-oxo-6-(4-propoxyphenyl)-1,3-diazinane-5-carboxylate?
The InChIKey is PQBGWGLMBXUPTQ-UBFHEZILSA-N. The full InChI is InChI=1S/C20H26N2O5/c1-3-10-25-15-8-6-14(7-9-15)18-17(13(2)21-20(24)22-18)19(23)27-12-16-5-4-11-26-16/h6-9,16-18H,2-5,10-12H2,1H3,(H2,21,22,24)/t16-,17-,18?/m0/s1.
What are the key properties of [(2S)-oxolan-2-yl]methyl (5R,6S)-4-methylidene-2-oxo-6-(4-propoxyphenyl)-1,3-diazinane-5-carboxylate?
[(2S)-oxolan-2-yl]methyl (5R,6S)-4-methylidene-2-oxo-6-(4-propoxyphenyl)-1,3-diazinane-5-carboxylate has a molecular weight of 374.44 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-oxolan-2-yl]methyl (5R,6S)-4-methylidene-2-oxo-6-(4-propoxyphenyl)-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 2252272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).