tert-butyl (2S)-2-[3,4-dihydro-2H-pyran-6-carbonyl-[(1-ethylimidazol-2-yl)methyl]amino]-6-azaspiro[2.5]octane-6-carboxylate

C24H36N4O4 — CID 100716792

IUPACtert-butyl (2S)-2-[3,4-dihydro-2H-pyran-6-carbonyl-[(1-ethylimidazol-2-yl)methyl]amino]-6-azaspiro[2.5]octane-6-carboxylate
SMILESCCn1ccnc1CN(C(=O)C1=CCCCO1)[C@H]1CC12CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C24H36N4O4/c1-5-26-14-11-25-20(26)17-28(21(29)18-8-6-7-15-31-18)19-16-24(19)9-12-27(13-10-24)22(30)32-23(2,3)4/h8,11,14,19H,5-7,9-10,12-13,15-17H2,1-4H3/t19-/m0/s1
InChIKeyFACXNKPKNPOQCL-IBGZPJMESA-N
MW444.58 g/mol
LogP3.72
Rot. Bonds5

About tert-butyl (2S)-2-[3,4-dihydro-2H-pyran-6-carbonyl-[(1-ethylimidazol-2-yl)methyl]amino]-6-azaspiro[2.5]octane-6-carboxylate

tert-butyl (2S)-2-[3,4-dihydro-2H-pyran-6-carbonyl-[(1-ethylimidazol-2-yl)methyl]amino]-6-azaspiro[2.5]octane-6-carboxylate (PubChem CID 100716792) has the molecular formula C24H36N4O4 and a molecular weight of 444.58 g/mol. Its IUPAC name is tert-butyl (2S)-2-[3,4-dihydro-2H-pyran-6-carbonyl-[(1-ethylimidazol-2-yl)methyl]amino]-6-azaspiro[2.5]octane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[3,4-dihydro-2H-pyran-6-carbonyl-[(1-ethylimidazol-2-yl)methyl]amino]-6-azaspiro[2.5]octane-6-carboxylate
PubChem CID100716792
Molecular FormulaC24H36N4O4
Molecular Weight444.58 g/mol
Exact Mass444.27
IUPAC Nametert-butyl (2S)-2-[3,4-dihydro-2H-pyran-6-carbonyl-[(1-ethylimidazol-2-yl)methyl]amino]-6-azaspiro[2.5]octane-6-carboxylate
SMILESCCn1ccnc1CN(C(=O)C1=CCCCO1)[C@H]1CC12CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C24H36N4O4/c1-5-26-14-11-25-20(26)17-28(21(29)18-8-6-7-15-31-18)19-16-24(19)9-12-27(13-10-24)22(30)32-23(2,3)4/h8,11,14,19H,5-7,9-10,12-13,15-17H2,1-4H3/t19-/m0/s1
InChIKeyFACXNKPKNPOQCL-IBGZPJMESA-N
XLogP3.72
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[3,4-dihydro-2H-pyran-6-carbonyl-[(1-ethylimidazol-2-yl)methyl]amino]-6-azaspiro[2.5]octane-6-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[3,4-dihydro-2H-pyran-6-carbonyl-[(1-ethylimidazol-2-yl)methyl]amino]-6-azaspiro[2.5]octane-6-carboxylate (CID 100716792) is tert-butyl (2S)-2-[3,4-dihydro-2H-pyran-6-carbonyl-[(1-ethylimidazol-2-yl)methyl]amino]-6-azaspiro[2.5]octane-6-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[3,4-dihydro-2H-pyran-6-carbonyl-[(1-ethylimidazol-2-yl)methyl]amino]-6-azaspiro[2.5]octane-6-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[3,4-dihydro-2H-pyran-6-carbonyl-[(1-ethylimidazol-2-yl)methyl]amino]-6-azaspiro[2.5]octane-6-carboxylate is CCn1ccnc1CN(C(=O)C1=CCCCO1)[C@H]1CC12CCN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl (2S)-2-[3,4-dihydro-2H-pyran-6-carbonyl-[(1-ethylimidazol-2-yl)methyl]amino]-6-azaspiro[2.5]octane-6-carboxylate?
The InChIKey is FACXNKPKNPOQCL-IBGZPJMESA-N. The full InChI is InChI=1S/C24H36N4O4/c1-5-26-14-11-25-20(26)17-28(21(29)18-8-6-7-15-31-18)19-16-24(19)9-12-27(13-10-24)22(30)32-23(2,3)4/h8,11,14,19H,5-7,9-10,12-13,15-17H2,1-4H3/t19-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[3,4-dihydro-2H-pyran-6-carbonyl-[(1-ethylimidazol-2-yl)methyl]amino]-6-azaspiro[2.5]octane-6-carboxylate?
tert-butyl (2S)-2-[3,4-dihydro-2H-pyran-6-carbonyl-[(1-ethylimidazol-2-yl)methyl]amino]-6-azaspiro[2.5]octane-6-carboxylate has a molecular weight of 444.58 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[3,4-dihydro-2H-pyran-6-carbonyl-[(1-ethylimidazol-2-yl)methyl]amino]-6-azaspiro[2.5]octane-6-carboxylate is sourced from PubChem (CID 100716792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).