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

C20H31NO4 — CID 129283483

IUPACtert-butyl 2-[(1R,5S,6S)-3-(cyclopentylmethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate
SMILESCC(C)(C)OC(=O)C[C@@]1(C[N+](=O)[O-])C[C@H]2CC(CC3CCCC3)=C[C@H]21
InChIInChI=1S/C20H31NO4/c1-19(2,3)25-18(22)12-20(13-21(23)24)11-16-9-15(10-17(16)20)8-14-6-4-5-7-14/h10,14,16-17H,4-9,11-13H2,1-3H3/t16-,17-,20-/m1/s1
InChIKeyGJYSLPRNUUDWED-MBOZVWFJSA-N
MW349.47 g/mol
LogP4.53
Rot. Bonds6

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

tert-butyl 2-[(1R,5S,6S)-3-(cyclopentylmethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate (PubChem CID 129283483) has the molecular formula C20H31NO4 and a molecular weight of 349.47 g/mol. Its IUPAC name is tert-butyl 2-[(1R,5S,6S)-3-(cyclopentylmethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1R,5S,6S)-3-(cyclopentylmethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate
PubChem CID129283483
Molecular FormulaC20H31NO4
Molecular Weight349.47 g/mol
Exact Mass349.23
IUPAC Nametert-butyl 2-[(1R,5S,6S)-3-(cyclopentylmethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate
SMILESCC(C)(C)OC(=O)C[C@@]1(C[N+](=O)[O-])C[C@H]2CC(CC3CCCC3)=C[C@H]21
InChIInChI=1S/C20H31NO4/c1-19(2,3)25-18(22)12-20(13-21(23)24)11-16-9-15(10-17(16)20)8-14-6-4-5-7-14/h10,14,16-17H,4-9,11-13H2,1-3H3/t16-,17-,20-/m1/s1
InChIKeyGJYSLPRNUUDWED-MBOZVWFJSA-N
XLogP4.53
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1R,5S,6S)-3-(cyclopentylmethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate?
The IUPAC name of tert-butyl 2-[(1R,5S,6S)-3-(cyclopentylmethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate (CID 129283483) is tert-butyl 2-[(1R,5S,6S)-3-(cyclopentylmethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate.
What is the SMILES notation for tert-butyl 2-[(1R,5S,6S)-3-(cyclopentylmethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate?
The canonical SMILES for tert-butyl 2-[(1R,5S,6S)-3-(cyclopentylmethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate is CC(C)(C)OC(=O)C[C@@]1(C[N+](=O)[O-])C[C@H]2CC(CC3CCCC3)=C[C@H]21.
What is the InChIKey of tert-butyl 2-[(1R,5S,6S)-3-(cyclopentylmethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate?
The InChIKey is GJYSLPRNUUDWED-MBOZVWFJSA-N. The full InChI is InChI=1S/C20H31NO4/c1-19(2,3)25-18(22)12-20(13-21(23)24)11-16-9-15(10-17(16)20)8-14-6-4-5-7-14/h10,14,16-17H,4-9,11-13H2,1-3H3/t16-,17-,20-/m1/s1.
What are the key properties of tert-butyl 2-[(1R,5S,6S)-3-(cyclopentylmethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate?
tert-butyl 2-[(1R,5S,6S)-3-(cyclopentylmethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate has a molecular weight of 349.47 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1R,5S,6S)-3-(cyclopentylmethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate is sourced from PubChem (CID 129283483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).