ethyl (E,2R,5R)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate

C14H25NO4 — CID 10378498

IUPACethyl (E,2R,5R)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate
SMILESCCOC(=O)[C@H](C)/C=C/[C@@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO4/c1-7-18-12(16)10(2)8-9-11(3)15-13(17)19-14(4,5)6/h8-11H,7H2,1-6H3,(H,15,17)/b9-8+/t10-,11-/m1/s1
InChIKeyFFPGFMLTDAFERX-WUNNSPOASA-N
MW271.36 g/mol
LogP2.65
Rot. Bonds5

About ethyl (E,2R,5R)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate

ethyl (E,2R,5R)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate (PubChem CID 10378498) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is ethyl (E,2R,5R)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate.

Molecular Properties

Compound Nameethyl (E,2R,5R)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate
PubChem CID10378498
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Nameethyl (E,2R,5R)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate
SMILESCCOC(=O)[C@H](C)/C=C/[C@@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO4/c1-7-18-12(16)10(2)8-9-11(3)15-13(17)19-14(4,5)6/h8-11H,7H2,1-6H3,(H,15,17)/b9-8+/t10-,11-/m1/s1
InChIKeyFFPGFMLTDAFERX-WUNNSPOASA-N
XLogP2.65
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,2R,5R)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate?
The IUPAC name of ethyl (E,2R,5R)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate (CID 10378498) is ethyl (E,2R,5R)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate.
What is the SMILES notation for ethyl (E,2R,5R)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate?
The canonical SMILES for ethyl (E,2R,5R)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate is CCOC(=O)[C@H](C)/C=C/[C@@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (E,2R,5R)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate?
The InChIKey is FFPGFMLTDAFERX-WUNNSPOASA-N. The full InChI is InChI=1S/C14H25NO4/c1-7-18-12(16)10(2)8-9-11(3)15-13(17)19-14(4,5)6/h8-11H,7H2,1-6H3,(H,15,17)/b9-8+/t10-,11-/m1/s1.
What are the key properties of ethyl (E,2R,5R)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate?
ethyl (E,2R,5R)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate has a molecular weight of 271.36 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,2R,5R)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate is sourced from PubChem (CID 10378498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).