tert-butyl 8-(1H-pyrrol-3-ylmethylamino)-5-azaspiro[3.5]nonane-5-carboxylate

C18H29N3O2 — CID 107239232

IUPACtert-butyl 8-(1H-pyrrol-3-ylmethylamino)-5-azaspiro[3.5]nonane-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NCc2cc[nH]c2)CC12CCC2
InChIInChI=1S/C18H29N3O2/c1-17(2,3)23-16(22)21-10-6-15(11-18(21)7-4-8-18)20-13-14-5-9-19-12-14/h5,9,12,15,19-20H,4,6-8,10-11,13H2,1-3H3
InChIKeyMBMXBFGVFKFXJG-UHFFFAOYSA-N
MW319.45 g/mol
LogP3.43
Rot. Bonds3

About tert-butyl 8-(1H-pyrrol-3-ylmethylamino)-5-azaspiro[3.5]nonane-5-carboxylate

tert-butyl 8-(1H-pyrrol-3-ylmethylamino)-5-azaspiro[3.5]nonane-5-carboxylate (PubChem CID 107239232) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is tert-butyl 8-(1H-pyrrol-3-ylmethylamino)-5-azaspiro[3.5]nonane-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-(1H-pyrrol-3-ylmethylamino)-5-azaspiro[3.5]nonane-5-carboxylate
PubChem CID107239232
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Nametert-butyl 8-(1H-pyrrol-3-ylmethylamino)-5-azaspiro[3.5]nonane-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NCc2cc[nH]c2)CC12CCC2
InChIInChI=1S/C18H29N3O2/c1-17(2,3)23-16(22)21-10-6-15(11-18(21)7-4-8-18)20-13-14-5-9-19-12-14/h5,9,12,15,19-20H,4,6-8,10-11,13H2,1-3H3
InChIKeyMBMXBFGVFKFXJG-UHFFFAOYSA-N
XLogP3.43
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3S)-3-(1H-pyrrol-3-ylmethylamino)piperidine-1-carboxylate
CID 75434853
tert-butyl 8-(butan-2-ylamino)-5-azaspiro[3.5]nonane-5-carboxylate
CID 107239216
tert-butyl 8-(4-methylpentan-2-ylamino)-5-azaspiro[3.5]nonane-5-carboxylate
CID 107239266
tert-butyl N-[2-(1H-pyrrol-3-ylmethylamino)cyclopropyl]carbamate
CID 107237802
tert-butyl N-[[(1S,2R)-2-(1H-pyrrol-3-ylmethylamino)cyclopentyl]methyl]carbamate
CID 97048208
tert-butyl 6-(aminomethyl)-1-azaspiro[3.5]nonane-1-carboxylate
CID 155892408
tert-butyl (7S)-7-amino-4-azaspiro[2.5]octane-4-carboxylate
CID 171991625
tert-butyl 3-[(4-methylphenyl)methylamino]pyrrolidine-1-carboxylate
CID 78960869
tert-butyl 4-[(4-chlorophenyl)methylamino]azepane-1-carboxylate
CID 103980818
tert-butyl 3-[(4-cyclopropylphenyl)methylamino]pyrrolidine-1-carboxylate
CID 103524796
tert-butyl 9-benzyl-1,9-diazaspiro[5.5]undecane-1-carboxylate
CID 66545135
tert-butyl 9-hydroxy-1-azaspiro[5.5]undecane-1-carboxylate
CID 155895162

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-(1H-pyrrol-3-ylmethylamino)-5-azaspiro[3.5]nonane-5-carboxylate?
The IUPAC name of tert-butyl 8-(1H-pyrrol-3-ylmethylamino)-5-azaspiro[3.5]nonane-5-carboxylate (CID 107239232) is tert-butyl 8-(1H-pyrrol-3-ylmethylamino)-5-azaspiro[3.5]nonane-5-carboxylate.
What is the SMILES notation for tert-butyl 8-(1H-pyrrol-3-ylmethylamino)-5-azaspiro[3.5]nonane-5-carboxylate?
The canonical SMILES for tert-butyl 8-(1H-pyrrol-3-ylmethylamino)-5-azaspiro[3.5]nonane-5-carboxylate is CC(C)(C)OC(=O)N1CCC(NCc2cc[nH]c2)CC12CCC2.
What is the InChIKey of tert-butyl 8-(1H-pyrrol-3-ylmethylamino)-5-azaspiro[3.5]nonane-5-carboxylate?
The InChIKey is MBMXBFGVFKFXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-17(2,3)23-16(22)21-10-6-15(11-18(21)7-4-8-18)20-13-14-5-9-19-12-14/h5,9,12,15,19-20H,4,6-8,10-11,13H2,1-3H3.
What are the key properties of tert-butyl 8-(1H-pyrrol-3-ylmethylamino)-5-azaspiro[3.5]nonane-5-carboxylate?
tert-butyl 8-(1H-pyrrol-3-ylmethylamino)-5-azaspiro[3.5]nonane-5-carboxylate has a molecular weight of 319.45 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-(1H-pyrrol-3-ylmethylamino)-5-azaspiro[3.5]nonane-5-carboxylate is sourced from PubChem (CID 107239232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).