1-[(1R,2S,3S,5R)-3-(4-prop-1-en-2-ylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one

C19H25NO — CID 124524868

IUPAC1-[(1R,2S,3S,5R)-3-(4-prop-1-en-2-ylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
SMILESC=C(C)c1ccc([C@H]2C[C@H]3CC[C@@H](N3)[C@H]2C(=O)CC)cc1
InChIInChI=1S/C19H25NO/c1-4-18(21)19-16(11-15-9-10-17(19)20-15)14-7-5-13(6-8-14)12(2)3/h5-8,15-17,19-20H,2,4,9-11H2,1,3H3/t15-,16-,17-,19+/m1/s1
InChIKeyMKXUKRGNCYWSRF-MTNOOBJLSA-N
MW283.42 g/mol
LogP3.92
Rot. Bonds4

About 1-[(1R,2S,3S,5R)-3-(4-prop-1-en-2-ylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one

1-[(1R,2S,3S,5R)-3-(4-prop-1-en-2-ylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one (PubChem CID 124524868) has the molecular formula C19H25NO and a molecular weight of 283.42 g/mol. Its IUPAC name is 1-[(1R,2S,3S,5R)-3-(4-prop-1-en-2-ylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[(1R,2S,3S,5R)-3-(4-prop-1-en-2-ylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
PubChem CID124524868
Molecular FormulaC19H25NO
Molecular Weight283.42 g/mol
Exact Mass283.19
IUPAC Name1-[(1R,2S,3S,5R)-3-(4-prop-1-en-2-ylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
SMILESC=C(C)c1ccc([C@H]2C[C@H]3CC[C@@H](N3)[C@H]2C(=O)CC)cc1
InChIInChI=1S/C19H25NO/c1-4-18(21)19-16(11-15-9-10-17(19)20-15)14-7-5-13(6-8-14)12(2)3/h5-8,15-17,19-20H,2,4,9-11H2,1,3H3/t15-,16-,17-,19+/m1/s1
InChIKeyMKXUKRGNCYWSRF-MTNOOBJLSA-N
XLogP3.92
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,3S,5R)-3-(4-prop-1-en-2-ylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one?
The IUPAC name of 1-[(1R,2S,3S,5R)-3-(4-prop-1-en-2-ylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one (CID 124524868) is 1-[(1R,2S,3S,5R)-3-(4-prop-1-en-2-ylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one.
What is the SMILES notation for 1-[(1R,2S,3S,5R)-3-(4-prop-1-en-2-ylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one?
The canonical SMILES for 1-[(1R,2S,3S,5R)-3-(4-prop-1-en-2-ylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one is C=C(C)c1ccc([C@H]2C[C@H]3CC[C@@H](N3)[C@H]2C(=O)CC)cc1.
What is the InChIKey of 1-[(1R,2S,3S,5R)-3-(4-prop-1-en-2-ylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one?
The InChIKey is MKXUKRGNCYWSRF-MTNOOBJLSA-N. The full InChI is InChI=1S/C19H25NO/c1-4-18(21)19-16(11-15-9-10-17(19)20-15)14-7-5-13(6-8-14)12(2)3/h5-8,15-17,19-20H,2,4,9-11H2,1,3H3/t15-,16-,17-,19+/m1/s1.
What are the key properties of 1-[(1R,2S,3S,5R)-3-(4-prop-1-en-2-ylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one?
1-[(1R,2S,3S,5R)-3-(4-prop-1-en-2-ylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one has a molecular weight of 283.42 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,3S,5R)-3-(4-prop-1-en-2-ylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one is sourced from PubChem (CID 124524868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).