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

C20H26N2O5 — CID 2167772

IUPAC[(2S)-oxolan-2-yl]methyl (5R,6S)-4-methylidene-2-oxo-6-(2-propoxyphenyl)-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=O)N[C@H](c2ccccc2OCCC)[C@H]1C(=O)OC[C@@H]1CCCO1
InChIInChI=1S/C20H26N2O5/c1-3-10-26-16-9-5-4-8-15(16)18-17(13(2)21-20(24)22-18)19(23)27-12-14-7-6-11-25-14/h4-5,8-9,14,17-18H,2-3,6-7,10-12H2,1H3,(H2,21,22,24)/t14-,17-,18+/m0/s1
InChIKeyMTXHUBSWXWNIGO-JCGIZDLHSA-N
MW374.44 g/mol
LogP2.68
Rot. Bonds7

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

[(2S)-oxolan-2-yl]methyl (5R,6S)-4-methylidene-2-oxo-6-(2-propoxyphenyl)-1,3-diazinane-5-carboxylate (PubChem CID 2167772) 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-(2-propoxyphenyl)-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Name[(2S)-oxolan-2-yl]methyl (5R,6S)-4-methylidene-2-oxo-6-(2-propoxyphenyl)-1,3-diazinane-5-carboxylate
PubChem CID2167772
Molecular FormulaC20H26N2O5
Molecular Weight374.44 g/mol
Exact Mass374.18
IUPAC Name[(2S)-oxolan-2-yl]methyl (5R,6S)-4-methylidene-2-oxo-6-(2-propoxyphenyl)-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=O)N[C@H](c2ccccc2OCCC)[C@H]1C(=O)OC[C@@H]1CCCO1
InChIInChI=1S/C20H26N2O5/c1-3-10-26-16-9-5-4-8-15(16)18-17(13(2)21-20(24)22-18)19(23)27-12-14-7-6-11-25-14/h4-5,8-9,14,17-18H,2-3,6-7,10-12H2,1H3,(H2,21,22,24)/t14-,17-,18+/m0/s1
InChIKeyMTXHUBSWXWNIGO-JCGIZDLHSA-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-(2-propoxyphenyl)-1,3-diazinane-5-carboxylate with MolForge

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Related Compounds

oxolan-2-ylmethyl 4-methylidene-2-oxo-6-(2-propan-2-yloxyphenyl)-1,3-diazinane-5-carboxylate
CID 4220633
[(2S)-oxolan-2-yl]methyl (5R,6S)-4-methylidene-2-oxo-6-(4-propoxyphenyl)-1,3-diazinane-5-carboxylate
CID 2252272
(5S,6R)-5-acetyl-4-methylidene-6-(2-propoxyphenyl)-1,3-diazinan-2-one
CID 2169550
oxolan-2-ylmethyl 4-(2-butoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855172
propyl (4S,5S)-4-(2-fluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2170708
oxolan-2-ylmethyl 7,7-dimethyl-2-methylidene-4-(2-methylphenyl)-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate
CID 4073608
[(2S)-oxolan-2-yl]methyl (4S)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7090090
2-ethoxyethyl (4R,5S)-4-(2-bromophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2059592
ethyl (5R,6S)-4-methylidene-2-oxo-6-(4-propoxyphenyl)-1,3-diazinane-5-carboxylate
CID 2141555
2-O-(oxolan-2-ylmethyl) 1-O-propyl benzene-1,2-dicarboxylate
CID 6421085
2-methoxyethyl (4R,5S)-4-(3-methoxy-4-propoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2252340
3-(oxolan-2-ylmethyl)-2-(2-propoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 54779735

Frequently Asked Questions

What is the IUPAC name of [(2S)-oxolan-2-yl]methyl (5R,6S)-4-methylidene-2-oxo-6-(2-propoxyphenyl)-1,3-diazinane-5-carboxylate?
The IUPAC name of [(2S)-oxolan-2-yl]methyl (5R,6S)-4-methylidene-2-oxo-6-(2-propoxyphenyl)-1,3-diazinane-5-carboxylate (CID 2167772) is [(2S)-oxolan-2-yl]methyl (5R,6S)-4-methylidene-2-oxo-6-(2-propoxyphenyl)-1,3-diazinane-5-carboxylate.
What is the SMILES notation for [(2S)-oxolan-2-yl]methyl (5R,6S)-4-methylidene-2-oxo-6-(2-propoxyphenyl)-1,3-diazinane-5-carboxylate?
The canonical SMILES for [(2S)-oxolan-2-yl]methyl (5R,6S)-4-methylidene-2-oxo-6-(2-propoxyphenyl)-1,3-diazinane-5-carboxylate is C=C1NC(=O)N[C@H](c2ccccc2OCCC)[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-(2-propoxyphenyl)-1,3-diazinane-5-carboxylate?
The InChIKey is MTXHUBSWXWNIGO-JCGIZDLHSA-N. The full InChI is InChI=1S/C20H26N2O5/c1-3-10-26-16-9-5-4-8-15(16)18-17(13(2)21-20(24)22-18)19(23)27-12-14-7-6-11-25-14/h4-5,8-9,14,17-18H,2-3,6-7,10-12H2,1H3,(H2,21,22,24)/t14-,17-,18+/m0/s1.
What are the key properties of [(2S)-oxolan-2-yl]methyl (5R,6S)-4-methylidene-2-oxo-6-(2-propoxyphenyl)-1,3-diazinane-5-carboxylate?
[(2S)-oxolan-2-yl]methyl (5R,6S)-4-methylidene-2-oxo-6-(2-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-(2-propoxyphenyl)-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 2167772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).