tert-butyl 2-[(2-aminophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate

C20H29N3O3 — CID 45074121

IUPACtert-butyl 2-[(2-aminophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CCN(Cc1ccccc1N)C2=O
InChIInChI=1S/C20H29N3O3/c1-19(2,3)26-18(25)22-11-8-20(9-12-22)10-13-23(17(20)24)14-15-6-4-5-7-16(15)21/h4-7H,8-14,21H2,1-3H3
InChIKeyFUTWYVSSMGQDSO-UHFFFAOYSA-N
MW359.47 g/mol
LogP3.02
Rot. Bonds2

About tert-butyl 2-[(2-aminophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate

tert-butyl 2-[(2-aminophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 45074121) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is tert-butyl 2-[(2-aminophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(2-aminophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
PubChem CID45074121
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Nametert-butyl 2-[(2-aminophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CCN(Cc1ccccc1N)C2=O
InChIInChI=1S/C20H29N3O3/c1-19(2,3)26-18(25)22-11-8-20(9-12-22)10-13-23(17(20)24)14-15-6-4-5-7-16(15)21/h4-7H,8-14,21H2,1-3H3
InChIKeyFUTWYVSSMGQDSO-UHFFFAOYSA-N
XLogP3.02
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-aminophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 45074216
tert-butyl 3-oxo-2-phenyl-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 59688382
2-[(2-aminophenyl)methyl]-2,9-diazaspiro[5.5]undecan-1-one
CID 45074352
tert-butyl 4-oxo-2-phenyl-8-azaspiro[4.5]decane-8-carboxylate
CID 59312198
tert-butyl 6-[(2,4-dichloropyrimidin-5-yl)methyl]-5-oxo-2,6-diazaspiro[3.4]octane-2-carboxylate
CID 170969866
tert-butyl spiro[bicyclo[4.2.0]octa-1,3,5-triene-7,4'-piperidine]-1'-carboxylate
CID 146553615
tert-butyl (3S)-1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylate
CID 101479674
tert-butyl 4-[(2-aminoanilino)methyl]-4-(2-phenylethyl)piperidine-1-carboxylate
CID 122417502
tert-butyl 3-benzoyl-4-oxo-8-azaspiro[4.5]decane-8-carboxylate
CID 10784563
tert-butyl (1R)-1-aminospiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;hydrochloride
CID 70149448
1-O'-tert-butyl 1-O,1-O'-diethyl spiro[2H-indene-3,4'-piperidine]-1,1,1'-tricarboxylate
CID 139654515
tert-butyl 4-[1,5-bis(2-fluorophenyl)-4-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-oxopentan-2-yl]-4-methylpiperidine-1-carboxylate
CID 174479489

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-aminophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl 2-[(2-aminophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate (CID 45074121) is tert-butyl 2-[(2-aminophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 2-[(2-aminophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl 2-[(2-aminophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CCN(Cc1ccccc1N)C2=O.
What is the InChIKey of tert-butyl 2-[(2-aminophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate?
The InChIKey is FUTWYVSSMGQDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-19(2,3)26-18(25)22-11-8-20(9-12-22)10-13-23(17(20)24)14-15-6-4-5-7-16(15)21/h4-7H,8-14,21H2,1-3H3.
What are the key properties of tert-butyl 2-[(2-aminophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate?
tert-butyl 2-[(2-aminophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 359.47 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-aminophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 45074121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).