tert-butyl 3-(1-methoxypropan-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate

C16H30N2O3 — CID 61238785

IUPACtert-butyl 3-(1-methoxypropan-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOCC(C)NC1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C16H30N2O3/c1-11(10-20-5)17-12-8-13-6-7-14(9-12)18(13)15(19)21-16(2,3)4/h11-14,17H,6-10H2,1-5H3
InChIKeyZMSPONSQRQGXPY-UHFFFAOYSA-N
MW298.43 g/mol
LogP2.54
Rot. Bonds4

About tert-butyl 3-(1-methoxypropan-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-(1-methoxypropan-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 61238785) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is tert-butyl 3-(1-methoxypropan-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1-methoxypropan-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID61238785
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Nametert-butyl 3-(1-methoxypropan-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOCC(C)NC1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C16H30N2O3/c1-11(10-20-5)17-12-8-13-6-7-14(9-12)18(13)15(19)21-16(2,3)4/h11-14,17H,6-10H2,1-5H3
InChIKeyZMSPONSQRQGXPY-UHFFFAOYSA-N
XLogP2.54
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1-methoxypropan-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-(1-methoxypropan-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 61238785) is tert-butyl 3-(1-methoxypropan-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(1-methoxypropan-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-(1-methoxypropan-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate is COCC(C)NC1CC2CCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(1-methoxypropan-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is ZMSPONSQRQGXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O3/c1-11(10-20-5)17-12-8-13-6-7-14(9-12)18(13)15(19)21-16(2,3)4/h11-14,17H,6-10H2,1-5H3.
What are the key properties of tert-butyl 3-(1-methoxypropan-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-(1-methoxypropan-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 298.43 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1-methoxypropan-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 61238785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).