ethyl (3R)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C14H25NO4 — CID 135064726

IUPACethyl (3R)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESC=C(C(=O)OCC)[C@@H](CCC)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO4/c1-7-9-11(10(3)12(16)18-8-2)15-13(17)19-14(4,5)6/h11H,3,7-9H2,1-2,4-6H3,(H,15,17)/t11-/m1/s1
InChIKeyMCBLMPGAFRTLET-LLVKDONJSA-N
MW271.36 g/mol
LogP2.80
Rot. Bonds6

About ethyl (3R)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

ethyl (3R)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 135064726) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is ethyl (3R)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

Compound Nameethyl (3R)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
PubChem CID135064726
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Nameethyl (3R)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESC=C(C(=O)OCC)[C@@H](CCC)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO4/c1-7-9-11(10(3)12(16)18-8-2)15-13(17)19-14(4,5)6/h11H,3,7-9H2,1-2,4-6H3,(H,15,17)/t11-/m1/s1
InChIKeyMCBLMPGAFRTLET-LLVKDONJSA-N
XLogP2.80
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.80
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 ethyl (3R)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The IUPAC name of ethyl (3R)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 135064726) is ethyl (3R)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.
What is the SMILES notation for ethyl (3R)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The canonical SMILES for ethyl (3R)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is C=C(C(=O)OCC)[C@@H](CCC)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (3R)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The InChIKey is MCBLMPGAFRTLET-LLVKDONJSA-N. The full InChI is InChI=1S/C14H25NO4/c1-7-9-11(10(3)12(16)18-8-2)15-13(17)19-14(4,5)6/h11H,3,7-9H2,1-2,4-6H3,(H,15,17)/t11-/m1/s1.
What are the key properties of ethyl (3R)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
ethyl (3R)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 271.36 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 135064726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).