tert-butyl 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate

C18H30N2O3 — CID 105021881

IUPACtert-butyl 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(NCC1CCC=CO1)C2
InChIInChI=1S/C18H30N2O3/c1-18(2,3)23-17(21)20-14-7-8-15(20)11-13(10-14)19-12-16-6-4-5-9-22-16/h5,9,13-16,19H,4,6-8,10-12H2,1-3H3
InChIKeyKJGCFTNEJWPOLQ-UHFFFAOYSA-N
MW322.45 g/mol
LogP3.20
Rot. Bonds3

About tert-butyl 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 105021881) has the molecular formula C18H30N2O3 and a molecular weight of 322.45 g/mol. Its IUPAC name is tert-butyl 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID105021881
Molecular FormulaC18H30N2O3
Molecular Weight322.45 g/mol
Exact Mass322.23
IUPAC Nametert-butyl 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(NCC1CCC=CO1)C2
InChIInChI=1S/C18H30N2O3/c1-18(2,3)23-17(21)20-14-7-8-15(20)11-13(10-14)19-12-16-6-4-5-9-22-16/h5,9,13-16,19H,4,6-8,10-12H2,1-3H3
InChIKeyKJGCFTNEJWPOLQ-UHFFFAOYSA-N
XLogP3.20
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

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CID 53443720
ethyl 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)piperidine-1-carboxylate
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tert-butyl 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)azepane-1-carboxylate
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tert-butyl 3-[1-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]piperidine-1-carboxylate
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tert-butyl 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)piperidine-1-carboxylate
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tert-butyl N-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)cycloheptyl]carbamate
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Tert-butyl 3-(2-but-3-enoxyethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
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Tert-butyl 3-(hex-5-en-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
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tert-butyl 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)pyrrolidine-1-carboxylate
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tert-butyl 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)piperidine-1-carboxylate
CID 105021923
tert-butyl 3-[(3,4-dihydro-2H-pyran-2-ylmethylamino)methyl]piperidine-1-carboxylate
CID 105022114
tert-butyl 2-[(3,4-dihydro-2H-pyran-2-ylmethylamino)methyl]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 105021881) is tert-butyl 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CC(NCC1CCC=CO1)C2.
What is the InChIKey of tert-butyl 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is KJGCFTNEJWPOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O3/c1-18(2,3)23-17(21)20-14-7-8-15(20)11-13(10-14)19-12-16-6-4-5-9-22-16/h5,9,13-16,19H,4,6-8,10-12H2,1-3H3.
What are the key properties of tert-butyl 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 322.45 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 105021881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).