tert-butyl (5S)-7-but-2-ynoyl-2,7-diazaspiro[4.4]nonane-2-carboxylate

C16H24N2O3 — CID 178118729

IUPACtert-butyl (5S)-7-but-2-ynoyl-2,7-diazaspiro[4.4]nonane-2-carboxylate
SMILESCC#CC(=O)N1CC[C@]2(CCN(C(=O)OC(C)(C)C)C2)C1
InChIInChI=1S/C16H24N2O3/c1-5-6-13(19)17-9-7-16(11-17)8-10-18(12-16)14(20)21-15(2,3)4/h7-12H2,1-4H3/t16-/m0/s1
InChIKeyPSVFOCVOIPKSFW-INIZCTEOSA-N
MW292.38 g/mol
LogP1.87
Rot. Bonds

About tert-butyl (5S)-7-but-2-ynoyl-2,7-diazaspiro[4.4]nonane-2-carboxylate

tert-butyl (5S)-7-but-2-ynoyl-2,7-diazaspiro[4.4]nonane-2-carboxylate (PubChem CID 178118729) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is tert-butyl (5S)-7-but-2-ynoyl-2,7-diazaspiro[4.4]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (5S)-7-but-2-ynoyl-2,7-diazaspiro[4.4]nonane-2-carboxylate
PubChem CID178118729
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Nametert-butyl (5S)-7-but-2-ynoyl-2,7-diazaspiro[4.4]nonane-2-carboxylate
SMILESCC#CC(=O)N1CC[C@]2(CCN(C(=O)OC(C)(C)C)C2)C1
InChIInChI=1S/C16H24N2O3/c1-5-6-13(19)17-9-7-16(11-17)8-10-18(12-16)14(20)21-15(2,3)4/h7-12H2,1-4H3/t16-/m0/s1
InChIKeyPSVFOCVOIPKSFW-INIZCTEOSA-N
XLogP1.87
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 7-methyl-2,7-diazaspiro[4.4]nonane-2-carboxylate
CID 118994126
tert-butyl 2-acetyl-2,7-diazaspiro[3.5]nonane-7-carboxylate;ethane
CID 176939645
tert-butyl 2-methyl-6-azaspiro[3.4]octane-6-carboxylate
CID 144719040
tert-butyl 7-cyclopropyl-2,7-diazaspiro[4.4]nonane-2-carboxylate
CID 90426746
2-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.4]octane-7-carboxylic acid
CID 123916808
tert-butyl 2-amino-6-azaspiro[3.4]octane-6-carboxylate
CID 56962195
tert-butyl 6-azaspiro[2.5]octane-6-carboxylate;methane
CID 177036398
tert-butyl 8-amino-2-azaspiro[4.5]decane-2-carboxylate
CID 71630735
tert-butyl 3-carbonochloridoyl-3,9-diazaspiro[5.5]undecane-9-carboxylate
CID 142473443
tert-butyl 2,7-diazaspiro[3.5]nonane-2-carboxylate;ethane
CID 168901437
tert-butyl 2-ethyl-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 145230287
tert-butyl 3,3-difluoropyrrolidine-1-carboxylate
CID 18542424

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-7-but-2-ynoyl-2,7-diazaspiro[4.4]nonane-2-carboxylate?
The IUPAC name of tert-butyl (5S)-7-but-2-ynoyl-2,7-diazaspiro[4.4]nonane-2-carboxylate (CID 178118729) is tert-butyl (5S)-7-but-2-ynoyl-2,7-diazaspiro[4.4]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl (5S)-7-but-2-ynoyl-2,7-diazaspiro[4.4]nonane-2-carboxylate?
The canonical SMILES for tert-butyl (5S)-7-but-2-ynoyl-2,7-diazaspiro[4.4]nonane-2-carboxylate is CC#CC(=O)N1CC[C@]2(CCN(C(=O)OC(C)(C)C)C2)C1.
What is the InChIKey of tert-butyl (5S)-7-but-2-ynoyl-2,7-diazaspiro[4.4]nonane-2-carboxylate?
The InChIKey is PSVFOCVOIPKSFW-INIZCTEOSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-5-6-13(19)17-9-7-16(11-17)8-10-18(12-16)14(20)21-15(2,3)4/h7-12H2,1-4H3/t16-/m0/s1.
What are the key properties of tert-butyl (5S)-7-but-2-ynoyl-2,7-diazaspiro[4.4]nonane-2-carboxylate?
tert-butyl (5S)-7-but-2-ynoyl-2,7-diazaspiro[4.4]nonane-2-carboxylate has a molecular weight of 292.38 g/mol, XLogP of 1.87, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-7-but-2-ynoyl-2,7-diazaspiro[4.4]nonane-2-carboxylate is sourced from PubChem (CID 178118729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).