methyl (E)-3-(1-methylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate

C14H23NO4 — CID 68907012

IUPACmethyl (E)-3-(1-methylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
SMILESCOC(=O)/C(=C\C1(C)CCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO4/c1-13(2,3)19-12(17)15-10(11(16)18-5)9-14(4)7-6-8-14/h9H,6-8H2,1-5H3,(H,15,17)/b10-9+
InChIKeyHLWPJLZANPOQGC-MDZDMXLPSA-N
MW269.34 g/mol
LogP2.76
Rot. Bonds3

About methyl (E)-3-(1-methylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate

methyl (E)-3-(1-methylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate (PubChem CID 68907012) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is methyl (E)-3-(1-methylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(1-methylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
PubChem CID68907012
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Namemethyl (E)-3-(1-methylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
SMILESCOC(=O)/C(=C\C1(C)CCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO4/c1-13(2,3)19-12(17)15-10(11(16)18-5)9-14(4)7-6-8-14/h9H,6-8H2,1-5H3,(H,15,17)/b10-9+
InChIKeyHLWPJLZANPOQGC-MDZDMXLPSA-N
XLogP2.76
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.76
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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Related Compounds

methyl (2Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]penta-2,4-dienoate
CID 101448567
methyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate
CID 14370745
[(Z)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobut-2-enyl]-methylphosphinic acid
CID 87621768
tert-butyl N-[(2S)-2-methylpyrrolidine-2-carbonyl]carbamate
CID 125498081
methyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrimidin-5-ylprop-2-enoate
CID 155404145
methyl (Z)-3-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 170632439
methyl 3-methoxy-2-(methoxycarbonylamino)prop-2-enoate
CID 71435689
tert-butyl N-(1-methylcyclopropyl)carbamate;ethane
CID 144869445
tert-butyl N-[(1-formylcyclobutyl)methyl]carbamate
CID 119032070
(2-methylpropan-2-yl)oxycarbonylcarbamic acid
CID 15431621
methyl 3-(5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 169193857
[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclooctyl] formate
CID 135186594

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(1-methylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate?
The IUPAC name of methyl (E)-3-(1-methylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate (CID 68907012) is methyl (E)-3-(1-methylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(1-methylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate?
The canonical SMILES for methyl (E)-3-(1-methylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate is COC(=O)/C(=C\C1(C)CCC1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (E)-3-(1-methylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate?
The InChIKey is HLWPJLZANPOQGC-MDZDMXLPSA-N. The full InChI is InChI=1S/C14H23NO4/c1-13(2,3)19-12(17)15-10(11(16)18-5)9-14(4)7-6-8-14/h9H,6-8H2,1-5H3,(H,15,17)/b10-9+.
What are the key properties of methyl (E)-3-(1-methylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate?
methyl (E)-3-(1-methylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate has a molecular weight of 269.34 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(1-methylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate is sourced from PubChem (CID 68907012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).