tert-butyl 7-[(2S,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]-4,7-diazaspiro[2.5]octane-4-carboxylate

C23H39N3O5 — CID 170758850

IUPACtert-butyl 7-[(2S,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]-4,7-diazaspiro[2.5]octane-4-carboxylate
SMILESC[C@@H](OCC12CCC(CC1)OC2)[C@H](N)C(=O)N1CCN(C(=O)OC(C)(C)C)C2(CC2)C1
InChIInChI=1S/C23H39N3O5/c1-16(29-14-22-7-5-17(6-8-22)30-15-22)18(24)19(27)25-11-12-26(23(13-25)9-10-23)20(28)31-21(2,3)4/h16-18H,5-15,24H2,1-4H3/t16-,17?,18+,22?/m1/s1
InChIKeyHRCNWTMUACLOBT-SFUYWUKASA-N
MW437.58 g/mol
LogP2.29
Rot. Bonds5

About tert-butyl 7-[(2S,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]-4,7-diazaspiro[2.5]octane-4-carboxylate

tert-butyl 7-[(2S,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]-4,7-diazaspiro[2.5]octane-4-carboxylate (PubChem CID 170758850) has the molecular formula C23H39N3O5 and a molecular weight of 437.58 g/mol. Its IUPAC name is tert-butyl 7-[(2S,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]-4,7-diazaspiro[2.5]octane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[(2S,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]-4,7-diazaspiro[2.5]octane-4-carboxylate
PubChem CID170758850
Molecular FormulaC23H39N3O5
Molecular Weight437.58 g/mol
Exact Mass437.29
IUPAC Nametert-butyl 7-[(2S,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]-4,7-diazaspiro[2.5]octane-4-carboxylate
SMILESC[C@@H](OCC12CCC(CC1)OC2)[C@H](N)C(=O)N1CCN(C(=O)OC(C)(C)C)C2(CC2)C1
InChIInChI=1S/C23H39N3O5/c1-16(29-14-22-7-5-17(6-8-22)30-15-22)18(24)19(27)25-11-12-26(23(13-25)9-10-23)20(28)31-21(2,3)4/h16-18H,5-15,24H2,1-4H3/t16-,17?,18+,22?/m1/s1
InChIKeyHRCNWTMUACLOBT-SFUYWUKASA-N
XLogP2.29
TPSA94.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 7-[(2S,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]-4,7-diazaspiro[2.5]octane-4-carboxylate with MolForge

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Related Compounds

(2S,3R)-2-amino-N-methyl-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanamide
CID 164604348
methyl 5-[1-[(2S,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]piperidin-4-yl]pyridine-2-carboxylate
CID 170759176
methyl 4-[1-[(2S,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]piperidin-4-yl]-2-hydroxybenzoate
CID 170758942
tert-butyl (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-5-[[(2R,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]carbamoyl]-2,7-diazaspiro[3.4]octane-7-carboxylate
CID 175981322
N-[1-(6-azaspiro[2.5]octan-6-yl)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxobutan-2-yl]-2-methylpropanamide
CID 171593689
tert-butyl (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-5-[[(2S,3R)-1-hydroxy-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]carbamoyl]-2,7-diazaspiro[3.4]octane-7-carboxylate
CID 174250407
(2S)-2-[(1R)-1-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)ethyl]aziridine-1-carboxylic acid
CID 175981275
tert-butyl 2-oxa-5-azaspiro[3.4]octane-5-carboxylate
CID 54758971
tert-butyl (7S)-7-amino-4-azaspiro[2.5]octane-4-carboxylate
CID 171991625
tert-butyl 6-amino-1-azaspiro[3.3]heptane-1-carboxylate
CID 56962197
tert-butyl 5-(2,2-dimethylpropanoyl)-5,8-diazaspiro[3.5]nonane-8-carboxylate
CID 126750138
tert-butyl 6-(aminomethyl)-7-oxa-4-azaspiro[2.5]octane-4-carboxylate;hydrochloride
CID 146049689

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[(2S,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]-4,7-diazaspiro[2.5]octane-4-carboxylate?
The IUPAC name of tert-butyl 7-[(2S,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]-4,7-diazaspiro[2.5]octane-4-carboxylate (CID 170758850) is tert-butyl 7-[(2S,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]-4,7-diazaspiro[2.5]octane-4-carboxylate.
What is the SMILES notation for tert-butyl 7-[(2S,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]-4,7-diazaspiro[2.5]octane-4-carboxylate?
The canonical SMILES for tert-butyl 7-[(2S,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]-4,7-diazaspiro[2.5]octane-4-carboxylate is C[C@@H](OCC12CCC(CC1)OC2)[C@H](N)C(=O)N1CCN(C(=O)OC(C)(C)C)C2(CC2)C1.
What is the InChIKey of tert-butyl 7-[(2S,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]-4,7-diazaspiro[2.5]octane-4-carboxylate?
The InChIKey is HRCNWTMUACLOBT-SFUYWUKASA-N. The full InChI is InChI=1S/C23H39N3O5/c1-16(29-14-22-7-5-17(6-8-22)30-15-22)18(24)19(27)25-11-12-26(23(13-25)9-10-23)20(28)31-21(2,3)4/h16-18H,5-15,24H2,1-4H3/t16-,17?,18+,22?/m1/s1.
What are the key properties of tert-butyl 7-[(2S,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]-4,7-diazaspiro[2.5]octane-4-carboxylate?
tert-butyl 7-[(2S,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]-4,7-diazaspiro[2.5]octane-4-carboxylate has a molecular weight of 437.58 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[(2S,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]-4,7-diazaspiro[2.5]octane-4-carboxylate is sourced from PubChem (CID 170758850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).