tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-tert-butyl-6-bicyclo[3.2.0]hept-3-enyl]acetate

C18H31NO2 — CID 150261138

IUPACtert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-tert-butyl-6-bicyclo[3.2.0]hept-3-enyl]acetate
SMILESCC(C)(C)OC(=O)C[C@]1(CN)C[C@@H]2CC(C(C)(C)C)=C[C@@H]21
InChIInChI=1S/C18H31NO2/c1-16(2,3)13-7-12-9-18(11-19,14(12)8-13)10-15(20)21-17(4,5)6/h8,12,14H,7,9-11,19H2,1-6H3/t12-,14-,18-/m0/s1
InChIKeyGBOQFQALEGXUMY-YEWDVWPNSA-N
MW293.45 g/mol
LogP3.68
Rot. Bonds3

About tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-tert-butyl-6-bicyclo[3.2.0]hept-3-enyl]acetate

tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-tert-butyl-6-bicyclo[3.2.0]hept-3-enyl]acetate (PubChem CID 150261138) has the molecular formula C18H31NO2 and a molecular weight of 293.45 g/mol. Its IUPAC name is tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-tert-butyl-6-bicyclo[3.2.0]hept-3-enyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-tert-butyl-6-bicyclo[3.2.0]hept-3-enyl]acetate
PubChem CID150261138
Molecular FormulaC18H31NO2
Molecular Weight293.45 g/mol
Exact Mass293.24
IUPAC Nametert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-tert-butyl-6-bicyclo[3.2.0]hept-3-enyl]acetate
SMILESCC(C)(C)OC(=O)C[C@]1(CN)C[C@@H]2CC(C(C)(C)C)=C[C@@H]21
InChIInChI=1S/C18H31NO2/c1-16(2,3)13-7-12-9-18(11-19,14(12)8-13)10-15(20)21-17(4,5)6/h8,12,14H,7,9-11,19H2,1-6H3/t12-,14-,18-/m0/s1
InChIKeyGBOQFQALEGXUMY-YEWDVWPNSA-N
XLogP3.68
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-tert-butyl-6-bicyclo[3.2.0]hept-3-enyl]acetate with MolForge

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Related Compounds

Mirogabalin
CID 59509752
tert-butyl [(1R*,5S*,6S*)-6-aminomethyl-3-ethylbicyclo[3.2.0]hept-3-en-6-yl]acetate
CID 59509754
2-(6-(Aminomethyl)-3-ethylbicyclo[3.2.0]hept-3-en-6-yl)acetic acid
CID 66696998
Tert-butyl[3-ethyl-6-(nitromethyl)bicyclo[3.2.0]hept-3-en-6-yl]acetate
CID 66803796
Tert-butyl[(1s,5r,6r)-6-(nitromethyl)-3-ethylbicyclo[3.2.0]hept-3-en-6-yl]acetate
CID 91219001
2-[(1R,5S,6S)-6-(aminomethyl)-3-(2-fluoroethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 67199527
2-[(1S,5S,6S)-6-(aminomethyl)-3-(2-fluoroethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 67199529
Tert-butyl[(1r,5s,6s)-6-(tert-butoxycarbonylamino)methyl-3-(2-fluoroethyl)bicyclo[3.2.0]hept-3-en-6-yl]acetate
CID 91574392
tert-butyl 2-[(1R,5S,6S)-6-(aminomethyl)-3-[(3,3-difluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetate
CID 129283790
tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-[(3,3-difluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetate
CID 129283827
2-[(1R,5R,6S)-6-(aminomethyl)-2-ethyl-6-bicyclo[3.2.0]hept-2-enyl]acetic acid
CID 46852188
[(1S,5R,6R)-6-aminomethyl-3-methylbicyclo[3.2.0]hept-3-en-6-yl]acetic acid
CID 49802950

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-tert-butyl-6-bicyclo[3.2.0]hept-3-enyl]acetate?
The IUPAC name of tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-tert-butyl-6-bicyclo[3.2.0]hept-3-enyl]acetate (CID 150261138) is tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-tert-butyl-6-bicyclo[3.2.0]hept-3-enyl]acetate.
What is the SMILES notation for tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-tert-butyl-6-bicyclo[3.2.0]hept-3-enyl]acetate?
The canonical SMILES for tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-tert-butyl-6-bicyclo[3.2.0]hept-3-enyl]acetate is CC(C)(C)OC(=O)C[C@]1(CN)C[C@@H]2CC(C(C)(C)C)=C[C@@H]21.
What is the InChIKey of tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-tert-butyl-6-bicyclo[3.2.0]hept-3-enyl]acetate?
The InChIKey is GBOQFQALEGXUMY-YEWDVWPNSA-N. The full InChI is InChI=1S/C18H31NO2/c1-16(2,3)13-7-12-9-18(11-19,14(12)8-13)10-15(20)21-17(4,5)6/h8,12,14H,7,9-11,19H2,1-6H3/t12-,14-,18-/m0/s1.
What are the key properties of tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-tert-butyl-6-bicyclo[3.2.0]hept-3-enyl]acetate?
tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-tert-butyl-6-bicyclo[3.2.0]hept-3-enyl]acetate has a molecular weight of 293.45 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-tert-butyl-6-bicyclo[3.2.0]hept-3-enyl]acetate is sourced from PubChem (CID 150261138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).