[tert-butyl(phenylmethoxycarbonyl)amino] 6-azaspiro[2.5]octane-6-carboxylate

C20H28N2O4 — CID 171137975

IUPAC[tert-butyl(phenylmethoxycarbonyl)amino] 6-azaspiro[2.5]octane-6-carboxylate
SMILESCC(C)(C)N(OC(=O)N1CCC2(CC1)CC2)C(=O)OCc1ccccc1
InChIInChI=1S/C20H28N2O4/c1-19(2,3)22(18(24)25-15-16-7-5-4-6-8-16)26-17(23)21-13-11-20(9-10-20)12-14-21/h4-8H,9-15H2,1-3H3
InChIKeyUOBMPSWASSSZHI-UHFFFAOYSA-N
MW360.45 g/mol
LogP4.35
Rot. Bonds2

About [tert-butyl(phenylmethoxycarbonyl)amino] 6-azaspiro[2.5]octane-6-carboxylate

[tert-butyl(phenylmethoxycarbonyl)amino] 6-azaspiro[2.5]octane-6-carboxylate (PubChem CID 171137975) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is [tert-butyl(phenylmethoxycarbonyl)amino] 6-azaspiro[2.5]octane-6-carboxylate.

Molecular Properties

Compound Name[tert-butyl(phenylmethoxycarbonyl)amino] 6-azaspiro[2.5]octane-6-carboxylate
PubChem CID171137975
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name[tert-butyl(phenylmethoxycarbonyl)amino] 6-azaspiro[2.5]octane-6-carboxylate
SMILESCC(C)(C)N(OC(=O)N1CCC2(CC1)CC2)C(=O)OCc1ccccc1
InChIInChI=1S/C20H28N2O4/c1-19(2,3)22(18(24)25-15-16-7-5-4-6-8-16)26-17(23)21-13-11-20(9-10-20)12-14-21/h4-8H,9-15H2,1-3H3
InChIKeyUOBMPSWASSSZHI-UHFFFAOYSA-N
XLogP4.35
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [tert-butyl(phenylmethoxycarbonyl)amino] 6-azaspiro[2.5]octane-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 9-(1-phenylmethoxycarbonylpiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 166095550
tert-butyl 8-[(2R)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 129073488
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-hydroxy-4-(hydroxymethyl)piperidine-1-carboxylate;ethane
CID 143991995
benzyl 2-(hydroxymethyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 135393412
4-(methylamino)-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 70380008
2-(4-methyl-1-phenylmethoxycarbonylpiperidin-4-yl)acetic acid
CID 167735638
3-tert-butyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 135241816
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-(2-amino-2-methylpropanoyl)piperazine-1-carboxylate
CID 23077829
benzyl 2-(2-hydroxyethyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 142324856
benzyl 8-[(2S)-2-aminopropanoyl]-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 97175447

Frequently Asked Questions

What is the IUPAC name of [tert-butyl(phenylmethoxycarbonyl)amino] 6-azaspiro[2.5]octane-6-carboxylate?
The IUPAC name of [tert-butyl(phenylmethoxycarbonyl)amino] 6-azaspiro[2.5]octane-6-carboxylate (CID 171137975) is [tert-butyl(phenylmethoxycarbonyl)amino] 6-azaspiro[2.5]octane-6-carboxylate.
What is the SMILES notation for [tert-butyl(phenylmethoxycarbonyl)amino] 6-azaspiro[2.5]octane-6-carboxylate?
The canonical SMILES for [tert-butyl(phenylmethoxycarbonyl)amino] 6-azaspiro[2.5]octane-6-carboxylate is CC(C)(C)N(OC(=O)N1CCC2(CC1)CC2)C(=O)OCc1ccccc1.
What is the InChIKey of [tert-butyl(phenylmethoxycarbonyl)amino] 6-azaspiro[2.5]octane-6-carboxylate?
The InChIKey is UOBMPSWASSSZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-19(2,3)22(18(24)25-15-16-7-5-4-6-8-16)26-17(23)21-13-11-20(9-10-20)12-14-21/h4-8H,9-15H2,1-3H3.
What are the key properties of [tert-butyl(phenylmethoxycarbonyl)amino] 6-azaspiro[2.5]octane-6-carboxylate?
[tert-butyl(phenylmethoxycarbonyl)amino] 6-azaspiro[2.5]octane-6-carboxylate has a molecular weight of 360.45 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [tert-butyl(phenylmethoxycarbonyl)amino] 6-azaspiro[2.5]octane-6-carboxylate is sourced from PubChem (CID 171137975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).