ethyl 2-(3-bicyclo[3.1.0]hex-1(6)-enyl)-2-(methoxycarbonylamino)acetate

C12H17NO4 — CID 123695618

IUPACethyl 2-(3-bicyclo[3.1.0]hex-1(6)-enyl)-2-(methoxycarbonylamino)acetate
SMILESCCOC(=O)C(NC(=O)OC)C1CC2=CC2C1
InChIInChI=1S/C12H17NO4/c1-3-17-11(14)10(13-12(15)16-2)9-5-7-4-8(7)6-9/h4,7,9-10H,3,5-6H2,1-2H3,(H,13,15)
InChIKeyVCIUUKURTFILJH-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.24
Rot. Bonds4

About ethyl 2-(3-bicyclo[3.1.0]hex-1(6)-enyl)-2-(methoxycarbonylamino)acetate

ethyl 2-(3-bicyclo[3.1.0]hex-1(6)-enyl)-2-(methoxycarbonylamino)acetate (PubChem CID 123695618) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is ethyl 2-(3-bicyclo[3.1.0]hex-1(6)-enyl)-2-(methoxycarbonylamino)acetate.

Molecular Properties

Compound Nameethyl 2-(3-bicyclo[3.1.0]hex-1(6)-enyl)-2-(methoxycarbonylamino)acetate
PubChem CID123695618
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Nameethyl 2-(3-bicyclo[3.1.0]hex-1(6)-enyl)-2-(methoxycarbonylamino)acetate
SMILESCCOC(=O)C(NC(=O)OC)C1CC2=CC2C1
InChIInChI=1S/C12H17NO4/c1-3-17-11(14)10(13-12(15)16-2)9-5-7-4-8(7)6-9/h4,7,9-10H,3,5-6H2,1-2H3,(H,13,15)
InChIKeyVCIUUKURTFILJH-UHFFFAOYSA-N
XLogP1.24
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[(1S,4S,6S)-4-(2-ethoxy-2-oxoethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-2-oxoacetate
CID 38029834
ethyl (2S,5R)-2-acetamido-5,9-dimethyldec-8-enoate
CID 58801299
methyl (2S)-3-cyclopent-2-en-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70310638
ethyl (2R,5R)-2-acetamido-5,9-dimethyldec-8-enoate
CID 91405662
Ethyl 2-(2-hex-3-enylcyclopropyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 124007086
Propyl 3-(4,5-dimethylcyclohexen-1-yl)-2-(methylamino)propanoate
CID 126746588
ethyl (2S)-2-[(1R)-2-[(Z)-hex-3-enyl]cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 144327023
ethyl (5R)-2-acetamido-5,9-dimethyldec-8-enoate
CID 173382728
methyl (2S)-3-(3-methylcyclohex-2-en-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11645073
Methyl 2-[[4-(2-ethoxy-2-oxoethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-2-oxoacetate
CID 85500798
methyl (2S)-2-[(1R)-cyclohex-2-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 102065550
Ethyl 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(ethylamino)acetate
CID 103277262

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bicyclo[3.1.0]hex-1(6)-enyl)-2-(methoxycarbonylamino)acetate?
The IUPAC name of ethyl 2-(3-bicyclo[3.1.0]hex-1(6)-enyl)-2-(methoxycarbonylamino)acetate (CID 123695618) is ethyl 2-(3-bicyclo[3.1.0]hex-1(6)-enyl)-2-(methoxycarbonylamino)acetate.
What is the SMILES notation for ethyl 2-(3-bicyclo[3.1.0]hex-1(6)-enyl)-2-(methoxycarbonylamino)acetate?
The canonical SMILES for ethyl 2-(3-bicyclo[3.1.0]hex-1(6)-enyl)-2-(methoxycarbonylamino)acetate is CCOC(=O)C(NC(=O)OC)C1CC2=CC2C1.
What is the InChIKey of ethyl 2-(3-bicyclo[3.1.0]hex-1(6)-enyl)-2-(methoxycarbonylamino)acetate?
The InChIKey is VCIUUKURTFILJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-3-17-11(14)10(13-12(15)16-2)9-5-7-4-8(7)6-9/h4,7,9-10H,3,5-6H2,1-2H3,(H,13,15).
What are the key properties of ethyl 2-(3-bicyclo[3.1.0]hex-1(6)-enyl)-2-(methoxycarbonylamino)acetate?
ethyl 2-(3-bicyclo[3.1.0]hex-1(6)-enyl)-2-(methoxycarbonylamino)acetate has a molecular weight of 239.27 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bicyclo[3.1.0]hex-1(6)-enyl)-2-(methoxycarbonylamino)acetate is sourced from PubChem (CID 123695618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).