(1S,4S)-5-(4-tert-butylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptane

C15H21NO — CID 176615827

IUPAC(1S,4S)-5-(4-tert-butylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCC(C)(C)c1ccc(N2C[C@@H]3C[C@H]2CO3)cc1
InChIInChI=1S/C15H21NO/c1-15(2,3)11-4-6-12(7-5-11)16-9-14-8-13(16)10-17-14/h4-7,13-14H,8-10H2,1-3H3/t13-,14-/m0/s1
InChIKeyLRZCDPQMODJWJY-KBPBESRZSA-N
MW231.34 g/mol
LogP2.96
Rot. Bonds1

About (1S,4S)-5-(4-tert-butylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptane

(1S,4S)-5-(4-tert-butylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 176615827) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is (1S,4S)-5-(4-tert-butylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-5-(4-tert-butylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptane
PubChem CID176615827
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name(1S,4S)-5-(4-tert-butylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCC(C)(C)c1ccc(N2C[C@@H]3C[C@H]2CO3)cc1
InChIInChI=1S/C15H21NO/c1-15(2,3)11-4-6-12(7-5-11)16-9-14-8-13(16)10-17-14/h4-7,13-14H,8-10H2,1-3H3/t13-,14-/m0/s1
InChIKeyLRZCDPQMODJWJY-KBPBESRZSA-N
XLogP2.96
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-(4-tert-butylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptane
CID 129268436
4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)benzaldehyde
CID 84777224
(4-tert-butylphenyl)-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 122160451
(1R)-5-(6-nitro-3-pyridinyl)-2-oxa-5-azabicyclo[2.2.1]heptane
CID 156663105
2-[(1S,4S)-5-(4-tert-butylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol
CID 176615752
4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-2-amine
CID 131187094
5-(5-fluoropyrimidin-2-yl)-2-oxa-5-azabicyclo[2.2.1]heptane
CID 121020713
(1R,4S)-5-(5-bromopyrimidin-2-yl)-2-oxa-5-azabicyclo[2.2.1]heptane
CID 129322117
1-(4-tert-butylphenyl)-2-phenylaziridine
CID 24756001
1-(4-tert-butylphenyl)-2,3-dihydropyrrole
CID 157298735
5-[6-(chloromethyl)-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane
CID 131186257
5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2-oxa-5-azabicyclo[2.2.1]heptane
CID 126853540

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-5-(4-tert-butylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-5-(4-tert-butylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptane (CID 176615827) is (1S,4S)-5-(4-tert-butylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-5-(4-tert-butylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-5-(4-tert-butylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptane is CC(C)(C)c1ccc(N2C[C@@H]3C[C@H]2CO3)cc1.
What is the InChIKey of (1S,4S)-5-(4-tert-butylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptane?
The InChIKey is LRZCDPQMODJWJY-KBPBESRZSA-N. The full InChI is InChI=1S/C15H21NO/c1-15(2,3)11-4-6-12(7-5-11)16-9-14-8-13(16)10-17-14/h4-7,13-14H,8-10H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of (1S,4S)-5-(4-tert-butylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptane?
(1S,4S)-5-(4-tert-butylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 231.34 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-5-(4-tert-butylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 176615827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).