methyl 2-amino-3-[6-(3-methoxycarbonylphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]benzoate

C21H23N3O4 — CID 167430212

IUPACmethyl 2-amino-3-[6-(3-methoxycarbonylphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]benzoate
SMILESCOC(=O)c1cccc(N2CC3(C2)CN(c2cccc(C(=O)OC)c2N)C3)c1
InChIInChI=1S/C21H23N3O4/c1-27-19(25)14-5-3-6-15(9-14)23-10-21(11-23)12-24(13-21)17-8-4-7-16(18(17)22)20(26)28-2/h3-9H,10-13,22H2,1-2H3
InChIKeyOOKJVCDWFWHCRC-UHFFFAOYSA-N
MW381.43 g/mol
LogP2.17
Rot. Bonds4

About methyl 2-amino-3-[6-(3-methoxycarbonylphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]benzoate

methyl 2-amino-3-[6-(3-methoxycarbonylphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]benzoate (PubChem CID 167430212) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is methyl 2-amino-3-[6-(3-methoxycarbonylphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[6-(3-methoxycarbonylphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]benzoate
PubChem CID167430212
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Namemethyl 2-amino-3-[6-(3-methoxycarbonylphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]benzoate
SMILESCOC(=O)c1cccc(N2CC3(C2)CN(c2cccc(C(=O)OC)c2N)C3)c1
InChIInChI=1S/C21H23N3O4/c1-27-19(25)14-5-3-6-15(9-14)23-10-21(11-23)12-24(13-21)17-8-4-7-16(18(17)22)20(26)28-2/h3-9H,10-13,22H2,1-2H3
InChIKeyOOKJVCDWFWHCRC-UHFFFAOYSA-N
XLogP2.17
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-3-(4-phenylpiperazin-1-yl)benzoate
CID 170180022
methyl 2-amino-3-piperazin-1-ylbenzoate
CID 176889700
methyl 2-amino-3-(4-methylpiperidin-1-yl)benzoate
CID 113332380
4-(2-amino-3-methoxycarbonylphenyl)piperazine-1-carboxylic acid
CID 176889718
methyl 3-(2,7-diazaspiro[4.4]nonan-2-yl)benzoate
CID 117028734
methyl 2-amino-3-(4-methylsulfonylpiperazin-1-yl)benzoate
CID 115546019
methyl 3-(4-hydroxy-3,3-dimethylpiperidin-1-yl)benzoate
CID 117024249
methyl 3-(3,6-dihydro-2H-pyridin-1-yl)benzoate
CID 91586710
methyl 4-(3-methoxycarbonylphenyl)piperazine-1-carboxylate
CID 113078493
methyl 2-amino-3-[3-(dimethylamino)pyrrolidin-1-yl]benzoate
CID 113332952
methyl 2-amino-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoate
CID 102891836
methyl 2-amino-3-(4-ethylazepan-1-yl)benzoate
CID 115546284

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[6-(3-methoxycarbonylphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]benzoate?
The IUPAC name of methyl 2-amino-3-[6-(3-methoxycarbonylphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]benzoate (CID 167430212) is methyl 2-amino-3-[6-(3-methoxycarbonylphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]benzoate.
What is the SMILES notation for methyl 2-amino-3-[6-(3-methoxycarbonylphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]benzoate?
The canonical SMILES for methyl 2-amino-3-[6-(3-methoxycarbonylphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]benzoate is COC(=O)c1cccc(N2CC3(C2)CN(c2cccc(C(=O)OC)c2N)C3)c1.
What is the InChIKey of methyl 2-amino-3-[6-(3-methoxycarbonylphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]benzoate?
The InChIKey is OOKJVCDWFWHCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-27-19(25)14-5-3-6-15(9-14)23-10-21(11-23)12-24(13-21)17-8-4-7-16(18(17)22)20(26)28-2/h3-9H,10-13,22H2,1-2H3.
What are the key properties of methyl 2-amino-3-[6-(3-methoxycarbonylphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]benzoate?
methyl 2-amino-3-[6-(3-methoxycarbonylphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]benzoate has a molecular weight of 381.43 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[6-(3-methoxycarbonylphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]benzoate is sourced from PubChem (CID 167430212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).