benzyl 8-(4-chlorophenyl)-7-formyl-2-azaspiro[4.5]dec-7-ene-2-carboxylate

C24H24ClNO3 — CID 178102103

IUPACbenzyl 8-(4-chlorophenyl)-7-formyl-2-azaspiro[4.5]dec-7-ene-2-carboxylate
SMILESO=CC1=C(c2ccc(Cl)cc2)CCC2(CCN(C(=O)OCc3ccccc3)C2)C1
InChIInChI=1S/C24H24ClNO3/c25-21-8-6-19(7-9-21)22-10-11-24(14-20(22)15-27)12-13-26(17-24)23(28)29-16-18-4-2-1-3-5-18/h1-9,15H,10-14,16-17H2
InChIKeyVMFNSFONGUHSLE-UHFFFAOYSA-N
MW409.91 g/mol
LogP5.51
Rot. Bonds4

About benzyl 8-(4-chlorophenyl)-7-formyl-2-azaspiro[4.5]dec-7-ene-2-carboxylate

benzyl 8-(4-chlorophenyl)-7-formyl-2-azaspiro[4.5]dec-7-ene-2-carboxylate (PubChem CID 178102103) has the molecular formula C24H24ClNO3 and a molecular weight of 409.91 g/mol. Its IUPAC name is benzyl 8-(4-chlorophenyl)-7-formyl-2-azaspiro[4.5]dec-7-ene-2-carboxylate.

Molecular Properties

Compound Namebenzyl 8-(4-chlorophenyl)-7-formyl-2-azaspiro[4.5]dec-7-ene-2-carboxylate
PubChem CID178102103
Molecular FormulaC24H24ClNO3
Molecular Weight409.91 g/mol
Exact Mass409.14
IUPAC Namebenzyl 8-(4-chlorophenyl)-7-formyl-2-azaspiro[4.5]dec-7-ene-2-carboxylate
SMILESO=CC1=C(c2ccc(Cl)cc2)CCC2(CCN(C(=O)OCc3ccccc3)C2)C1
InChIInChI=1S/C24H24ClNO3/c25-21-8-6-19(7-9-21)22-10-11-24(14-20(22)15-27)12-13-26(17-24)23(28)29-16-18-4-2-1-3-5-18/h1-9,15H,10-14,16-17H2
InChIKeyVMFNSFONGUHSLE-UHFFFAOYSA-N
XLogP5.51
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.91
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2,8-diazaspiro[4.5]decane-2-carboxylate
CID 66570416
benzyl 3-(4-chlorophenyl)-2,5-dihydropyrrole-1-carboxylate
CID 11507904
2-(2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decan-8-yl)acetic acid
CID 71649736
benzyl 8-[(2S)-2-aminopropanoyl]-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 97175447
benzyl 2-prop-2-ynylidene-7-azaspiro[3.5]nonane-7-carboxylate
CID 142325029
benzyl (3R)-3-fluoro-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 121242240
3-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 63146599
3-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 19691484
benzyl 2-methyl-2,7-diazaspiro[4.5]decane-7-carboxylate
CID 118883097
benzyl 8-(bromomethyl)-2-azaspiro[4.4]nonane-2-carboxylate
CID 71650616
(3R)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 71814981
benzyl (3R)-1-oxa-6-azaspiro[2.4]heptane-6-carboxylate
CID 97169066

Frequently Asked Questions

What is the IUPAC name of benzyl 8-(4-chlorophenyl)-7-formyl-2-azaspiro[4.5]dec-7-ene-2-carboxylate?
The IUPAC name of benzyl 8-(4-chlorophenyl)-7-formyl-2-azaspiro[4.5]dec-7-ene-2-carboxylate (CID 178102103) is benzyl 8-(4-chlorophenyl)-7-formyl-2-azaspiro[4.5]dec-7-ene-2-carboxylate.
What is the SMILES notation for benzyl 8-(4-chlorophenyl)-7-formyl-2-azaspiro[4.5]dec-7-ene-2-carboxylate?
The canonical SMILES for benzyl 8-(4-chlorophenyl)-7-formyl-2-azaspiro[4.5]dec-7-ene-2-carboxylate is O=CC1=C(c2ccc(Cl)cc2)CCC2(CCN(C(=O)OCc3ccccc3)C2)C1.
What is the InChIKey of benzyl 8-(4-chlorophenyl)-7-formyl-2-azaspiro[4.5]dec-7-ene-2-carboxylate?
The InChIKey is VMFNSFONGUHSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClNO3/c25-21-8-6-19(7-9-21)22-10-11-24(14-20(22)15-27)12-13-26(17-24)23(28)29-16-18-4-2-1-3-5-18/h1-9,15H,10-14,16-17H2.
What are the key properties of benzyl 8-(4-chlorophenyl)-7-formyl-2-azaspiro[4.5]dec-7-ene-2-carboxylate?
benzyl 8-(4-chlorophenyl)-7-formyl-2-azaspiro[4.5]dec-7-ene-2-carboxylate has a molecular weight of 409.91 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 8-(4-chlorophenyl)-7-formyl-2-azaspiro[4.5]dec-7-ene-2-carboxylate is sourced from PubChem (CID 178102103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).