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

C12H21NO4 — CID 102314414

IUPACmethyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate
SMILESCOC(=O)C(C=C(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO4/c1-8(2)7-9(10(14)16-6)13-11(15)17-12(3,4)5/h7,9H,1-6H3,(H,13,15)
InChIKeyUEBJXXMNXVZGDZ-UHFFFAOYSA-N
MW243.30 g/mol
LogP2.02
Rot. Bonds3

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

methyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate (PubChem CID 102314414) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is methyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate
PubChem CID102314414
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Namemethyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate
SMILESCOC(=O)C(C=C(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO4/c1-8(2)7-9(10(14)16-6)13-11(15)17-12(3,4)5/h7,9H,1-6H3,(H,13,15)
InChIKeyUEBJXXMNXVZGDZ-UHFFFAOYSA-N
XLogP2.02
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 52.02
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-(((tert-butoxy)carbonyl)amino)but-3-enoate
CID 53414778
1-tert-butyl 2-methyl 4-methyl-2,5-dihydro-1H-pyrrole-1,2-dicarboxylate
CID 67387108
methyl (2S)-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate
CID 10825996
[(1E,3Z)-2-fluorohexa-1,3-dienyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate
CID 130254177
(S)-2-Tert-butoxycarbonylamino-pent-3-enoic acid ethyl ester
CID 10105834
Ethyl (e)-2-t-butoxycarbonylamino-5-hydroxy-3-pentenoate
CID 14631425
ethyl (2S,3E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-3,6-dienoate
CID 16752890
ethyl (Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate
CID 51041485
Ethyl (e)-2-t-butoxycarbonylamino-5-hydroxy-3-hexenoate
CID 129710219
3-methylbut-3-enyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 134855969
methyl (2S,3R)-3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate
CID 134954813
methyl (E,2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate
CID 134968220

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate?
The IUPAC name of methyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate (CID 102314414) is methyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate.
What is the SMILES notation for methyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate?
The canonical SMILES for methyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate is COC(=O)C(C=C(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate?
The InChIKey is UEBJXXMNXVZGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-8(2)7-9(10(14)16-6)13-11(15)17-12(3,4)5/h7,9H,1-6H3,(H,13,15).
What are the key properties of methyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate?
methyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate has a molecular weight of 243.30 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate is sourced from PubChem (CID 102314414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).