benzyl (5R)-7-(2-methoxy-2-oxoethyl)-1-azaspiro[4.5]dec-7-ene-1-carboxylate

C20H25NO4 — CID 102174897

IUPACbenzyl (5R)-7-(2-methoxy-2-oxoethyl)-1-azaspiro[4.5]dec-7-ene-1-carboxylate
SMILESCOC(=O)CC1=CCC[C@@]2(CCCN2C(=O)OCc2ccccc2)C1
InChIInChI=1S/C20H25NO4/c1-24-18(22)13-17-9-5-10-20(14-17)11-6-12-21(20)19(23)25-15-16-7-3-2-4-8-16/h2-4,7-9H,5-6,10-15H2,1H3/t20-/m1/s1
InChIKeyKHAMQQQBMMXPIR-HXUWFJFHSA-N
MW343.42 g/mol
LogP3.83
Rot. Bonds4

About benzyl (5R)-7-(2-methoxy-2-oxoethyl)-1-azaspiro[4.5]dec-7-ene-1-carboxylate

benzyl (5R)-7-(2-methoxy-2-oxoethyl)-1-azaspiro[4.5]dec-7-ene-1-carboxylate (PubChem CID 102174897) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is benzyl (5R)-7-(2-methoxy-2-oxoethyl)-1-azaspiro[4.5]dec-7-ene-1-carboxylate.

Molecular Properties

Compound Namebenzyl (5R)-7-(2-methoxy-2-oxoethyl)-1-azaspiro[4.5]dec-7-ene-1-carboxylate
PubChem CID102174897
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Namebenzyl (5R)-7-(2-methoxy-2-oxoethyl)-1-azaspiro[4.5]dec-7-ene-1-carboxylate
SMILESCOC(=O)CC1=CCC[C@@]2(CCCN2C(=O)OCc2ccccc2)C1
InChIInChI=1S/C20H25NO4/c1-24-18(22)13-17-9-5-10-20(14-17)11-6-12-21(20)19(23)25-15-16-7-3-2-4-8-16/h2-4,7-9H,5-6,10-15H2,1H3/t20-/m1/s1
InChIKeyKHAMQQQBMMXPIR-HXUWFJFHSA-N
XLogP3.83
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(+)-Benzyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 46866293
(S)-1-Benzyl 2-methyl pyrrolidine-1,2-dicarboxylate
CID 688168
Benzyl 1-acetyl-2-(cyclohexylmethyl)pyrrolidine-2-carboxylate
CID 46884563
Benzyl 1-acetyl-2-(4-methylbenzyl)pyrrolidine-2-carboxylate
CID 46884615
Benzyl 1-acetyl-2-(4-fluorobenzyl)pyrrolidine-2-carboxylate
CID 46884646
2-Benzyl 1-methyl 2-benzylpyrrolidine-1,2-dicarboxylate
CID 46884738
4-Methylbenzyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 46884870
benzyl (2R)-1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 70683687
(R)-1-((Benzyloxy)carbonyl)-2-methylpyrrolidine-2-carboxylic acid
CID 66750957
Benzyl 1-acetyl-2-phenethylpyrrolidine-2-carboxylate
CID 46884561
Benzyl 2-benzyl-1-propionylpyrrolidine-2-carboxylate
CID 46884740
1-Phenylethyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 46884791

Frequently Asked Questions

What is the IUPAC name of benzyl (5R)-7-(2-methoxy-2-oxoethyl)-1-azaspiro[4.5]dec-7-ene-1-carboxylate?
The IUPAC name of benzyl (5R)-7-(2-methoxy-2-oxoethyl)-1-azaspiro[4.5]dec-7-ene-1-carboxylate (CID 102174897) is benzyl (5R)-7-(2-methoxy-2-oxoethyl)-1-azaspiro[4.5]dec-7-ene-1-carboxylate.
What is the SMILES notation for benzyl (5R)-7-(2-methoxy-2-oxoethyl)-1-azaspiro[4.5]dec-7-ene-1-carboxylate?
The canonical SMILES for benzyl (5R)-7-(2-methoxy-2-oxoethyl)-1-azaspiro[4.5]dec-7-ene-1-carboxylate is COC(=O)CC1=CCC[C@@]2(CCCN2C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl (5R)-7-(2-methoxy-2-oxoethyl)-1-azaspiro[4.5]dec-7-ene-1-carboxylate?
The InChIKey is KHAMQQQBMMXPIR-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H25NO4/c1-24-18(22)13-17-9-5-10-20(14-17)11-6-12-21(20)19(23)25-15-16-7-3-2-4-8-16/h2-4,7-9H,5-6,10-15H2,1H3/t20-/m1/s1.
What are the key properties of benzyl (5R)-7-(2-methoxy-2-oxoethyl)-1-azaspiro[4.5]dec-7-ene-1-carboxylate?
benzyl (5R)-7-(2-methoxy-2-oxoethyl)-1-azaspiro[4.5]dec-7-ene-1-carboxylate has a molecular weight of 343.42 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (5R)-7-(2-methoxy-2-oxoethyl)-1-azaspiro[4.5]dec-7-ene-1-carboxylate is sourced from PubChem (CID 102174897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).