dimethyl (3S,6S)-6-[(4-methoxyphenyl)-methylcarbamoyl]-1-oxaspiro[2.4]hept-4-ene-4,5-dicarboxylate

C19H21NO7 — CID 10643179

IUPACdimethyl (3S,6S)-6-[(4-methoxyphenyl)-methylcarbamoyl]-1-oxaspiro[2.4]hept-4-ene-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@]2(CO2)C[C@@H]1C(=O)N(C)c1ccc(OC)cc1
InChIInChI=1S/C19H21NO7/c1-20(11-5-7-12(24-2)8-6-11)16(21)13-9-19(10-27-19)15(18(23)26-4)14(13)17(22)25-3/h5-8,13H,9-10H2,1-4H3/t13-,19+/m0/s1
InChIKeyICJLQYWWHGXKSR-ORAYPTAESA-N
MW375.38 g/mol
LogP1.09
Rot. Bonds5

About dimethyl (3S,6S)-6-[(4-methoxyphenyl)-methylcarbamoyl]-1-oxaspiro[2.4]hept-4-ene-4,5-dicarboxylate

dimethyl (3S,6S)-6-[(4-methoxyphenyl)-methylcarbamoyl]-1-oxaspiro[2.4]hept-4-ene-4,5-dicarboxylate (PubChem CID 10643179) has the molecular formula C19H21NO7 and a molecular weight of 375.38 g/mol. Its IUPAC name is dimethyl (3S,6S)-6-[(4-methoxyphenyl)-methylcarbamoyl]-1-oxaspiro[2.4]hept-4-ene-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3S,6S)-6-[(4-methoxyphenyl)-methylcarbamoyl]-1-oxaspiro[2.4]hept-4-ene-4,5-dicarboxylate
PubChem CID10643179
Molecular FormulaC19H21NO7
Molecular Weight375.38 g/mol
Exact Mass375.13
IUPAC Namedimethyl (3S,6S)-6-[(4-methoxyphenyl)-methylcarbamoyl]-1-oxaspiro[2.4]hept-4-ene-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@]2(CO2)C[C@@H]1C(=O)N(C)c1ccc(OC)cc1
InChIInChI=1S/C19H21NO7/c1-20(11-5-7-12(24-2)8-6-11)16(21)13-9-19(10-27-19)15(18(23)26-4)14(13)17(22)25-3/h5-8,13H,9-10H2,1-4H3/t13-,19+/m0/s1
InChIKeyICJLQYWWHGXKSR-ORAYPTAESA-N
XLogP1.09
TPSA94.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(4-methoxyphenyl)-methylcarbamic acid
CID 22047987
1-(4-methoxyphenyl)-1,3-dimethylurea
CID 116655338
(4S,6S)-N-(4-methoxyphenyl)-N-methyl-1,3-dioxo-2-phenylspiro[3a,5,6,6a-tetrahydrocyclopenta[c]pyrrole-4,2'-oxirane]-6-carboxamide
CID 10740095
N-(4-methoxyphenyl)-N,1-dimethyl-4-oxoazetidine-2-carboxamide
CID 135169083
2-chloro-N-(4-methoxyphenyl)-N-methylacetamide
CID 4714233
N-(4-methoxyphenyl)-N-methyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102892885
methyl (4R)-4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 677732
4-[[(4-methoxyphenyl)-methylcarbamoyl]amino]cyclopent-2-ene-1-carboxylic acid
CID 79191333
methyl (4R,7S)-4-[4-(dimethylamino)phenyl]-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1118841
N-(4-methoxyphenyl)-2-methyloxirane-2-carboxamide
CID 87336938
4-[(4-methoxyphenyl)-methylcarbamoyl]morpholine-2-carboxylic acid
CID 62003252
N-(4-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 100799208

Frequently Asked Questions

What is the IUPAC name of dimethyl (3S,6S)-6-[(4-methoxyphenyl)-methylcarbamoyl]-1-oxaspiro[2.4]hept-4-ene-4,5-dicarboxylate?
The IUPAC name of dimethyl (3S,6S)-6-[(4-methoxyphenyl)-methylcarbamoyl]-1-oxaspiro[2.4]hept-4-ene-4,5-dicarboxylate (CID 10643179) is dimethyl (3S,6S)-6-[(4-methoxyphenyl)-methylcarbamoyl]-1-oxaspiro[2.4]hept-4-ene-4,5-dicarboxylate.
What is the SMILES notation for dimethyl (3S,6S)-6-[(4-methoxyphenyl)-methylcarbamoyl]-1-oxaspiro[2.4]hept-4-ene-4,5-dicarboxylate?
The canonical SMILES for dimethyl (3S,6S)-6-[(4-methoxyphenyl)-methylcarbamoyl]-1-oxaspiro[2.4]hept-4-ene-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@]2(CO2)C[C@@H]1C(=O)N(C)c1ccc(OC)cc1.
What is the InChIKey of dimethyl (3S,6S)-6-[(4-methoxyphenyl)-methylcarbamoyl]-1-oxaspiro[2.4]hept-4-ene-4,5-dicarboxylate?
The InChIKey is ICJLQYWWHGXKSR-ORAYPTAESA-N. The full InChI is InChI=1S/C19H21NO7/c1-20(11-5-7-12(24-2)8-6-11)16(21)13-9-19(10-27-19)15(18(23)26-4)14(13)17(22)25-3/h5-8,13H,9-10H2,1-4H3/t13-,19+/m0/s1.
What are the key properties of dimethyl (3S,6S)-6-[(4-methoxyphenyl)-methylcarbamoyl]-1-oxaspiro[2.4]hept-4-ene-4,5-dicarboxylate?
dimethyl (3S,6S)-6-[(4-methoxyphenyl)-methylcarbamoyl]-1-oxaspiro[2.4]hept-4-ene-4,5-dicarboxylate has a molecular weight of 375.38 g/mol, XLogP of 1.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3S,6S)-6-[(4-methoxyphenyl)-methylcarbamoyl]-1-oxaspiro[2.4]hept-4-ene-4,5-dicarboxylate is sourced from PubChem (CID 10643179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).