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

C13H23NO4 — CID 10658806

IUPACmethyl 2-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate
SMILESC=CCC(C)(CNC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C13H23NO4/c1-7-8-13(5,10(15)17-6)9-14-11(16)18-12(2,3)4/h7H,1,8-9H2,2-6H3,(H,14,16)
InChIKeyXRWKFKHICDECLP-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.27
Rot. Bonds5

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

methyl 2-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate (PubChem CID 10658806) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is methyl 2-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate
PubChem CID10658806
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Namemethyl 2-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate
SMILESC=CCC(C)(CNC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C13H23NO4/c1-7-8-13(5,10(15)17-6)9-14-11(16)18-12(2,3)4/h7H,1,8-9H2,2-6H3,(H,14,16)
InChIKeyXRWKFKHICDECLP-UHFFFAOYSA-N
XLogP2.27
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 ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(hydroxymethyl)-2-methylpent-4-enoate
CID 18728417
methyl 2-ethyl-2-methylpent-4-enoate
CID 14714437
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)pent-4-enoate
CID 11044337
methyl 2-methyl-2-[[(2R)-2-methyl-2-[[2-methyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]pent-4-enoyl]amino]propanoate
CID 101061932
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)pent-4-enoate
CID 57372807
tert-butyl N-(2-methyl-2-sulfanylpropyl)carbamate
CID 45092056
2-benzyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoic acid
CID 154944606
methyl (2R,3E)-2-hydroxy-2-methyl-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexa-3,5-dienoate
CID 101389435
2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
CID 53398095
benzyl (2S)-2-benzyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate
CID 154955613
tert-butyl N-[2,2-bis(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 12986877
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;propane
CID 144755686

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate?
The IUPAC name of methyl 2-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate (CID 10658806) is methyl 2-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate.
What is the SMILES notation for methyl 2-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate?
The canonical SMILES for methyl 2-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate is C=CCC(C)(CNC(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of methyl 2-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate?
The InChIKey is XRWKFKHICDECLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-7-8-13(5,10(15)17-6)9-14-11(16)18-12(2,3)4/h7H,1,8-9H2,2-6H3,(H,14,16).
What are the key properties of methyl 2-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate?
methyl 2-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate has a molecular weight of 257.33 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate is sourced from PubChem (CID 10658806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).