methyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tributylstannylbut-2-enoate

C22H43NO4Sn — CID 11123991

IUPACmethyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tributylstannylbut-2-enoate
SMILESCCCC[Sn](CCCC)(CCCC)/C(=C/C(=O)OC)CNC(=O)OC(C)(C)C
InChIInChI=1S/C10H16NO4.3C4H9.Sn/c1-10(2,3)15-9(13)11-7-5-6-8(12)14-4;3*1-3-4-2;/h6H,7H2,1-4H3,(H,11,13);3*1,3-4H2,2H3;
InChIKeyDAUNJQJNFUIUPN-UHFFFAOYSA-N
MW504.30 g/mol
LogP6.00
Rot. Bonds13

About methyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tributylstannylbut-2-enoate

methyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tributylstannylbut-2-enoate (PubChem CID 11123991) has the molecular formula C22H43NO4Sn and a molecular weight of 504.30 g/mol. Its IUPAC name is methyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tributylstannylbut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tributylstannylbut-2-enoate
PubChem CID11123991
Molecular FormulaC22H43NO4Sn
Molecular Weight504.30 g/mol
Exact Mass505.22
IUPAC Namemethyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tributylstannylbut-2-enoate
SMILESCCCC[Sn](CCCC)(CCCC)/C(=C/C(=O)OC)CNC(=O)OC(C)(C)C
InChIInChI=1S/C10H16NO4.3C4H9.Sn/c1-10(2,3)15-9(13)11-7-5-6-8(12)14-4;3*1-3-4-2;/h6H,7H2,1-4H3,(H,11,13);3*1,3-4H2,2H3;
InChIKeyDAUNJQJNFUIUPN-UHFFFAOYSA-N
XLogP6.00
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.30
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tributylstannylbut-2-enoate?
The IUPAC name of methyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tributylstannylbut-2-enoate (CID 11123991) is methyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tributylstannylbut-2-enoate.
What is the SMILES notation for methyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tributylstannylbut-2-enoate?
The canonical SMILES for methyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tributylstannylbut-2-enoate is CCCC[Sn](CCCC)(CCCC)/C(=C/C(=O)OC)CNC(=O)OC(C)(C)C.
What is the InChIKey of methyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tributylstannylbut-2-enoate?
The InChIKey is DAUNJQJNFUIUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16NO4.3C4H9.Sn/c1-10(2,3)15-9(13)11-7-5-6-8(12)14-4;3*1-3-4-2;/h6H,7H2,1-4H3,(H,11,13);3*1,3-4H2,2H3;.
What are the key properties of methyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tributylstannylbut-2-enoate?
methyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tributylstannylbut-2-enoate has a molecular weight of 504.30 g/mol, XLogP of 6.00, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tributylstannylbut-2-enoate is sourced from PubChem (CID 11123991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).