ditert-butyl 2-[6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]propanedioate

C21H35NO4 — CID 140682445

IUPACditert-butyl 2-[6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]propanedioate
SMILESCCC1=CC2C(C1)CC2(CN)C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H35NO4/c1-8-13-9-14-11-21(12-22,15(14)10-13)16(17(23)25-19(2,3)4)18(24)26-20(5,6)7/h10,14-16H,8-9,11-12,22H2,1-7H3
InChIKeyOEBFULHANRAHTE-UHFFFAOYSA-N
MW365.51 g/mol
LogP3.61
Rot. Bonds5

About ditert-butyl 2-[6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]propanedioate

ditert-butyl 2-[6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]propanedioate (PubChem CID 140682445) has the molecular formula C21H35NO4 and a molecular weight of 365.51 g/mol. Its IUPAC name is ditert-butyl 2-[6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]propanedioate.

Molecular Properties

Compound Nameditert-butyl 2-[6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]propanedioate
PubChem CID140682445
Molecular FormulaC21H35NO4
Molecular Weight365.51 g/mol
Exact Mass365.26
IUPAC Nameditert-butyl 2-[6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]propanedioate
SMILESCCC1=CC2C(C1)CC2(CN)C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H35NO4/c1-8-13-9-14-11-21(12-22,15(14)10-13)16(17(23)25-19(2,3)4)18(24)26-20(5,6)7/h10,14-16H,8-9,11-12,22H2,1-7H3
InChIKeyOEBFULHANRAHTE-UHFFFAOYSA-N
XLogP3.61
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.51
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[(1S,5R,6R)-3-ethyl-6-[(hydroxyamino)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetate
CID 140554292
tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-(cyclobutylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate
CID 156705533
2-[(1S,5R,6R)-6-(aminomethyl)-3-cyclopentyl-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid
CID 67199066
benzenesulfonyl 2-[(1S,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate
CID 87306746
2-[(1R,5S,6R)-3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 118181361
(1R,5S,6R)-3-ethyl-6-hydroxybicyclo[3.2.0]hept-3-ene-6-sulfonic acid
CID 71582808
2-[(1S,5R,6R)-3-ethyl-6-[[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 53235225
3,3-dimethyl-2-[(1S,5S,6R)-3-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid
CID 67199226
tert-butyl 2-[(1R,5R,6R)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(methylsulfanylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate
CID 140554287
2-[(1S,5S,6S)-3-ethyl-6-[[[(1S)-1-propanoyloxyethoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 67172015
tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-cyclopentyl-6-bicyclo[3.2.0]hept-3-enyl]acetate
CID 131728909
(1R,5S,6S)-3,6-bis(aminomethyl)-N-methylbicyclo[3.2.0]hept-3-en-6-amine
CID 146175604

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]propanedioate?
The IUPAC name of ditert-butyl 2-[6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]propanedioate (CID 140682445) is ditert-butyl 2-[6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]propanedioate.
What is the SMILES notation for ditert-butyl 2-[6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]propanedioate?
The canonical SMILES for ditert-butyl 2-[6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]propanedioate is CCC1=CC2C(C1)CC2(CN)C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-[6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]propanedioate?
The InChIKey is OEBFULHANRAHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO4/c1-8-13-9-14-11-21(12-22,15(14)10-13)16(17(23)25-19(2,3)4)18(24)26-20(5,6)7/h10,14-16H,8-9,11-12,22H2,1-7H3.
What are the key properties of ditert-butyl 2-[6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]propanedioate?
ditert-butyl 2-[6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]propanedioate has a molecular weight of 365.51 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]propanedioate is sourced from PubChem (CID 140682445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).