methyl (2S)-1-benzyl-6-tert-butyl-1-azaspiro[2.5]octane-2-carboxylate

C20H29NO2 — CID 10757732

IUPACmethyl (2S)-1-benzyl-6-tert-butyl-1-azaspiro[2.5]octane-2-carboxylate
SMILESCOC(=O)[C@H]1N(Cc2ccccc2)C12CCC(C(C)(C)C)CC2
InChIInChI=1S/C20H29NO2/c1-19(2,3)16-10-12-20(13-11-16)17(18(22)23-4)21(20)14-15-8-6-5-7-9-15/h5-9,16-17H,10-14H2,1-4H3/t16?,17-,20?,21?/m1/s1
InChIKeyQPGHUQWDNDBESD-VFXSQVSXSA-N
MW315.46 g/mol
LogP4.02
Rot. Bonds3

About methyl (2S)-1-benzyl-6-tert-butyl-1-azaspiro[2.5]octane-2-carboxylate

methyl (2S)-1-benzyl-6-tert-butyl-1-azaspiro[2.5]octane-2-carboxylate (PubChem CID 10757732) has the molecular formula C20H29NO2 and a molecular weight of 315.46 g/mol. Its IUPAC name is methyl (2S)-1-benzyl-6-tert-butyl-1-azaspiro[2.5]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-benzyl-6-tert-butyl-1-azaspiro[2.5]octane-2-carboxylate
PubChem CID10757732
Molecular FormulaC20H29NO2
Molecular Weight315.46 g/mol
Exact Mass315.22
IUPAC Namemethyl (2S)-1-benzyl-6-tert-butyl-1-azaspiro[2.5]octane-2-carboxylate
SMILESCOC(=O)[C@H]1N(Cc2ccccc2)C12CCC(C(C)(C)C)CC2
InChIInChI=1S/C20H29NO2/c1-19(2,3)16-10-12-20(13-11-16)17(18(22)23-4)21(20)14-15-8-6-5-7-9-15/h5-9,16-17H,10-14H2,1-4H3/t16?,17-,20?,21?/m1/s1
InChIKeyQPGHUQWDNDBESD-VFXSQVSXSA-N
XLogP4.02
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-benzyl-6-tert-butyl-1-azaspiro[2.5]octane-2-carboxylate?
The IUPAC name of methyl (2S)-1-benzyl-6-tert-butyl-1-azaspiro[2.5]octane-2-carboxylate (CID 10757732) is methyl (2S)-1-benzyl-6-tert-butyl-1-azaspiro[2.5]octane-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-benzyl-6-tert-butyl-1-azaspiro[2.5]octane-2-carboxylate?
The canonical SMILES for methyl (2S)-1-benzyl-6-tert-butyl-1-azaspiro[2.5]octane-2-carboxylate is COC(=O)[C@H]1N(Cc2ccccc2)C12CCC(C(C)(C)C)CC2.
What is the InChIKey of methyl (2S)-1-benzyl-6-tert-butyl-1-azaspiro[2.5]octane-2-carboxylate?
The InChIKey is QPGHUQWDNDBESD-VFXSQVSXSA-N. The full InChI is InChI=1S/C20H29NO2/c1-19(2,3)16-10-12-20(13-11-16)17(18(22)23-4)21(20)14-15-8-6-5-7-9-15/h5-9,16-17H,10-14H2,1-4H3/t16?,17-,20?,21?/m1/s1.
What are the key properties of methyl (2S)-1-benzyl-6-tert-butyl-1-azaspiro[2.5]octane-2-carboxylate?
methyl (2S)-1-benzyl-6-tert-butyl-1-azaspiro[2.5]octane-2-carboxylate has a molecular weight of 315.46 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-benzyl-6-tert-butyl-1-azaspiro[2.5]octane-2-carboxylate is sourced from PubChem (CID 10757732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).