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

C13H23NO4 — CID 10244197

IUPACmethyl 3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate
SMILESC=CC(C)C(CNC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C13H23NO4/c1-7-9(2)10(11(15)17-6)8-14-12(16)18-13(3,4)5/h7,9-10H,1,8H2,2-6H3,(H,14,16)
InChIKeyUKNZTBVUOXITAZ-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.12
Rot. Bonds5

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

methyl 3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate (PubChem CID 10244197) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is methyl 3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate
PubChem CID10244197
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Namemethyl 3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate
SMILESC=CC(C)C(CNC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C13H23NO4/c1-7-9(2)10(11(15)17-6)8-14-12(16)18-13(3,4)5/h7,9-10H,1,8H2,2-6H3,(H,14,16)
InChIKeyUKNZTBVUOXITAZ-UHFFFAOYSA-N
XLogP2.12
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate with MolForge

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Related Compounds

2-((((Tert-butoxy)carbonyl)amino)methyl)pent-4-enoic acid
CID 22401194
methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 91200148
(2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoic acid
CID 11506879
methyl (2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate
CID 100957165
Methyl 2-[[[(1,1-dimethylethoxy)carbonyl]amino]methyl]-4-pentenoate
CID 10728929
Methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 10847813
methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 11665926
Methyl 2-(2-methylhex-5-en-2-yloxycarbonylamino)cyclopropane-1-carboxylate
CID 68616381
(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoic acid
CID 87779165
ethyl (3S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate
CID 89084365
3-(2-Methylhex-5-en-2-yloxycarbonylamino)propanoic acid
CID 89389844
Ethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate
CID 91552931

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate?
The IUPAC name of methyl 3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate (CID 10244197) is methyl 3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate.
What is the SMILES notation for methyl 3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate?
The canonical SMILES for methyl 3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate is C=CC(C)C(CNC(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of methyl 3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate?
The InChIKey is UKNZTBVUOXITAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-7-9(2)10(11(15)17-6)8-14-12(16)18-13(3,4)5/h7,9-10H,1,8H2,2-6H3,(H,14,16).
What are the key properties of methyl 3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate?
methyl 3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate has a molecular weight of 257.33 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate is sourced from PubChem (CID 10244197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).