butyl 2-[3-(bromomethyl)-4-methoxycarbonylphenyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate

C21H29BrN2O4 — CID 175879760

IUPACbutyl 2-[3-(bromomethyl)-4-methoxycarbonylphenyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESCCCCOC(=O)N1CCC2(CC1)CN(c1ccc(C(=O)OC)c(CBr)c1)C2
InChIInChI=1S/C21H29BrN2O4/c1-3-4-11-28-20(26)23-9-7-21(8-10-23)14-24(15-21)17-5-6-18(19(25)27-2)16(12-17)13-22/h5-6,12H,3-4,7-11,13-15H2,1-2H3
InChIKeyVCAJEHHFTUEROJ-UHFFFAOYSA-N
MW453.38 g/mol
LogP4.21
Rot. Bonds6

About butyl 2-[3-(bromomethyl)-4-methoxycarbonylphenyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate

butyl 2-[3-(bromomethyl)-4-methoxycarbonylphenyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate (PubChem CID 175879760) has the molecular formula C21H29BrN2O4 and a molecular weight of 453.38 g/mol. Its IUPAC name is butyl 2-[3-(bromomethyl)-4-methoxycarbonylphenyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Namebutyl 2-[3-(bromomethyl)-4-methoxycarbonylphenyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
PubChem CID175879760
Molecular FormulaC21H29BrN2O4
Molecular Weight453.38 g/mol
Exact Mass452.13
IUPAC Namebutyl 2-[3-(bromomethyl)-4-methoxycarbonylphenyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESCCCCOC(=O)N1CCC2(CC1)CN(c1ccc(C(=O)OC)c(CBr)c1)C2
InChIInChI=1S/C21H29BrN2O4/c1-3-4-11-28-20(26)23-9-7-21(8-10-23)14-24(15-21)17-5-6-18(19(25)27-2)16(12-17)13-22/h5-6,12H,3-4,7-11,13-15H2,1-2H3
InChIKeyVCAJEHHFTUEROJ-UHFFFAOYSA-N
XLogP4.21
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.38
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate
CID 134481570
butyl 2-[6-(trifluoromethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 175893129
butyl 2-[(4-chlorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 72881410
benzyl 4-[[2-(3-formyl-4-methoxycarbonylphenyl)-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carboxylate
CID 166077984
butyl aziridine-1-carboxylate
CID 12641
benzyl 4-[[2-(3-cyano-4-methoxycarbonylphenyl)-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carboxylate
CID 166077297
methyl 2-butoxy-5-piperidin-1-ylbenzoate
CID 70668646
methyl 2-(bromomethyl)-4-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]benzoate
CID 168992404
3-(bromomethyl)-4-methoxycarbonylbenzoic acid
CID 141496614
methyl 2-amino-5-(8-azaspiro[4.5]decan-8-yl)benzoate
CID 63161957
butyl 4-[[3-methoxycarbonyl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 135387861
butyl 4-(1-hydroxyethyl)-4-phenylpiperidine-1-carboxylate
CID 19960200

Frequently Asked Questions

What is the IUPAC name of butyl 2-[3-(bromomethyl)-4-methoxycarbonylphenyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of butyl 2-[3-(bromomethyl)-4-methoxycarbonylphenyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate (CID 175879760) is butyl 2-[3-(bromomethyl)-4-methoxycarbonylphenyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for butyl 2-[3-(bromomethyl)-4-methoxycarbonylphenyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for butyl 2-[3-(bromomethyl)-4-methoxycarbonylphenyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate is CCCCOC(=O)N1CCC2(CC1)CN(c1ccc(C(=O)OC)c(CBr)c1)C2.
What is the InChIKey of butyl 2-[3-(bromomethyl)-4-methoxycarbonylphenyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The InChIKey is VCAJEHHFTUEROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BrN2O4/c1-3-4-11-28-20(26)23-9-7-21(8-10-23)14-24(15-21)17-5-6-18(19(25)27-2)16(12-17)13-22/h5-6,12H,3-4,7-11,13-15H2,1-2H3.
What are the key properties of butyl 2-[3-(bromomethyl)-4-methoxycarbonylphenyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
butyl 2-[3-(bromomethyl)-4-methoxycarbonylphenyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate has a molecular weight of 453.38 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[3-(bromomethyl)-4-methoxycarbonylphenyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 175879760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).