benzyl 2-oxo-4-sulfanyl-8-azaspiro[4.5]decane-8-carboxylate

C17H21NO3S — CID 171485533

IUPACbenzyl 2-oxo-4-sulfanyl-8-azaspiro[4.5]decane-8-carboxylate
SMILESO=C1CC(S)C2(CCN(C(=O)OCc3ccccc3)CC2)C1
InChIInChI=1S/C17H21NO3S/c19-14-10-15(22)17(11-14)6-8-18(9-7-17)16(20)21-12-13-4-2-1-3-5-13/h1-5,15,22H,6-12H2
InChIKeyLQSMKBMRXVBIRV-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.07
Rot. Bonds2

About benzyl 2-oxo-4-sulfanyl-8-azaspiro[4.5]decane-8-carboxylate

benzyl 2-oxo-4-sulfanyl-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 171485533) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is benzyl 2-oxo-4-sulfanyl-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Namebenzyl 2-oxo-4-sulfanyl-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID171485533
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Namebenzyl 2-oxo-4-sulfanyl-8-azaspiro[4.5]decane-8-carboxylate
SMILESO=C1CC(S)C2(CCN(C(=O)OCc3ccccc3)CC2)C1
InChIInChI=1S/C17H21NO3S/c19-14-10-15(22)17(11-14)6-8-18(9-7-17)16(20)21-12-13-4-2-1-3-5-13/h1-5,15,22H,6-12H2
InChIKeyLQSMKBMRXVBIRV-UHFFFAOYSA-N
XLogP3.07
TPSA46.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-amino-6-azaspiro[2.5]octane-6-carboxylate
CID 71302045
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
(2R)-6-phenylmethoxycarbonyl-6-azaspiro[2.5]octane-2-carboxylate
CID 86307203
benzyl (2S,3R)-2-amino-5-azaspiro[2.4]heptane-5-carboxylate
CID 97294914
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl (4S)-4-amino-2-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 170907398
benzyl 3-oxospiro[2H-indene-1,4'-piperidine]-1'-carboxylate
CID 59433376
benzyl (2R,3S)-2-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carboxylate
CID 97294909
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-hydroxy-4-(hydroxymethyl)piperidine-1-carboxylate;ethane
CID 143991995
benzyl 2-(hydroxymethyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 135393412
benzyl 4-hydroxy-4-[(2R)-oxiran-2-yl]piperidine-1-carboxylate
CID 59305246

Frequently Asked Questions

What is the IUPAC name of benzyl 2-oxo-4-sulfanyl-8-azaspiro[4.5]decane-8-carboxylate?
The IUPAC name of benzyl 2-oxo-4-sulfanyl-8-azaspiro[4.5]decane-8-carboxylate (CID 171485533) is benzyl 2-oxo-4-sulfanyl-8-azaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for benzyl 2-oxo-4-sulfanyl-8-azaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for benzyl 2-oxo-4-sulfanyl-8-azaspiro[4.5]decane-8-carboxylate is O=C1CC(S)C2(CCN(C(=O)OCc3ccccc3)CC2)C1.
What is the InChIKey of benzyl 2-oxo-4-sulfanyl-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is LQSMKBMRXVBIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S/c19-14-10-15(22)17(11-14)6-8-18(9-7-17)16(20)21-12-13-4-2-1-3-5-13/h1-5,15,22H,6-12H2.
What are the key properties of benzyl 2-oxo-4-sulfanyl-8-azaspiro[4.5]decane-8-carboxylate?
benzyl 2-oxo-4-sulfanyl-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 319.43 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-oxo-4-sulfanyl-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 171485533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).