ethyl 4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C17H29NO6 — CID 72966423

IUPACethyl 4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESC=C(CC(NC(=O)OC(C)(C)C)C1COC(C)(C)O1)C(=O)OCC
InChIInChI=1S/C17H29NO6/c1-8-21-14(19)11(2)9-12(13-10-22-17(6,7)23-13)18-15(20)24-16(3,4)5/h12-13H,2,8-10H2,1,3-7H3,(H,18,20)
InChIKeyQELHMSJKHGYBHG-UHFFFAOYSA-N
MW343.42 g/mol
LogP2.54
Rot. Bonds6

About ethyl 4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

ethyl 4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 72966423) has the molecular formula C17H29NO6 and a molecular weight of 343.42 g/mol. Its IUPAC name is ethyl 4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Nameethyl 4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID72966423
Molecular FormulaC17H29NO6
Molecular Weight343.42 g/mol
Exact Mass343.20
IUPAC Nameethyl 4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESC=C(CC(NC(=O)OC(C)(C)C)C1COC(C)(C)O1)C(=O)OCC
InChIInChI=1S/C17H29NO6/c1-8-21-14(19)11(2)9-12(13-10-22-17(6,7)23-13)18-15(20)24-16(3,4)5/h12-13H,2,8-10H2,1,3-7H3,(H,18,20)
InChIKeyQELHMSJKHGYBHG-UHFFFAOYSA-N
XLogP2.54
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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Related Compounds

ethyl (3aS,7R,7aR)-2,2-diethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 44517374
[(1R)-1-[(2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooxolan-2-yl]prop-2-enyl] acetate
CID 10902620
ethyl (4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 11450749
Ethyl 7-(butoxycarbonylamino)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 44183821
Ethyl 7-(butoxycarbonylamino)-2,2-diethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 44183822
Ethyl 7-(butoxycarbonylamino)-2,2-dipropyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 44183823
Ethyl 7-(butoxycarbonylamino)-2,2-dibutyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 44183824

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of ethyl 4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 72966423) is ethyl 4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for ethyl 4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for ethyl 4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is C=C(CC(NC(=O)OC(C)(C)C)C1COC(C)(C)O1)C(=O)OCC.
What is the InChIKey of ethyl 4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is QELHMSJKHGYBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO6/c1-8-21-14(19)11(2)9-12(13-10-22-17(6,7)23-13)18-15(20)24-16(3,4)5/h12-13H,2,8-10H2,1,3-7H3,(H,18,20).
What are the key properties of ethyl 4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
ethyl 4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 343.42 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 72966423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).