methyl (Z)-4-(1-propan-2-ylpyrrolidin-3-yl)but-2-enoate

C12H21NO2 — CID 117266138

IUPACmethyl (Z)-4-(1-propan-2-ylpyrrolidin-3-yl)but-2-enoate
SMILESCOC(=O)/C=C\CC1CCN(C(C)C)C1
InChIInChI=1S/C12H21NO2/c1-10(2)13-8-7-11(9-13)5-4-6-12(14)15-3/h4,6,10-11H,5,7-9H2,1-3H3/b6-4-
InChIKeyHLPCNYQMROKWKV-XQRVVYSFSA-N
MW211.31 g/mol
LogP1.84
Rot. Bonds4

About methyl (Z)-4-(1-propan-2-ylpyrrolidin-3-yl)but-2-enoate

methyl (Z)-4-(1-propan-2-ylpyrrolidin-3-yl)but-2-enoate (PubChem CID 117266138) has the molecular formula C12H21NO2 and a molecular weight of 211.31 g/mol. Its IUPAC name is methyl (Z)-4-(1-propan-2-ylpyrrolidin-3-yl)but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-(1-propan-2-ylpyrrolidin-3-yl)but-2-enoate
PubChem CID117266138
Molecular FormulaC12H21NO2
Molecular Weight211.31 g/mol
Exact Mass211.16
IUPAC Namemethyl (Z)-4-(1-propan-2-ylpyrrolidin-3-yl)but-2-enoate
SMILESCOC(=O)/C=C\CC1CCN(C(C)C)C1
InChIInChI=1S/C12H21NO2/c1-10(2)13-8-7-11(9-13)5-4-6-12(14)15-3/h4,6,10-11H,5,7-9H2,1-3H3/b6-4-
InChIKeyHLPCNYQMROKWKV-XQRVVYSFSA-N
XLogP1.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-5-(1-propan-2-ylpyrrolidin-3-yl)pent-3-enoate
CID 117267442
methyl (Z)-4-(1-methylpiperidin-4-yl)but-2-enoate
CID 117266148
2-(1-propan-2-ylpyrrolidin-3-yl)acetaldehyde
CID 84763666
3-[(Z)-3-isocyanatoprop-2-enyl]-1-propan-2-ylpyrrolidine
CID 117267015
(1-propan-2-ylpyrrolidin-3-yl)methanol
CID 16641305
(Z)-5-(1-propan-2-ylpiperidin-3-yl)pent-3-en-1-ol
CID 117267793
methyl 2-acetamido-3-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]propanoate
CID 103243768
2-methoxy-3-[(1-propan-2-ylpyrrolidin-3-yl)methylcarbamoylamino]propanoic acid
CID 106110039
2-[(2-methylpropan-2-yl)oxy]-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]acetamide
CID 112605266
N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]azepane-1-carboxamide
CID 115596093
N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-3-sulfanylpropanamide
CID 107027490
(Z)-5-(1-propan-2-ylpiperidin-4-yl)pent-3-enal
CID 117267482

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-(1-propan-2-ylpyrrolidin-3-yl)but-2-enoate?
The IUPAC name of methyl (Z)-4-(1-propan-2-ylpyrrolidin-3-yl)but-2-enoate (CID 117266138) is methyl (Z)-4-(1-propan-2-ylpyrrolidin-3-yl)but-2-enoate.
What is the SMILES notation for methyl (Z)-4-(1-propan-2-ylpyrrolidin-3-yl)but-2-enoate?
The canonical SMILES for methyl (Z)-4-(1-propan-2-ylpyrrolidin-3-yl)but-2-enoate is COC(=O)/C=C\CC1CCN(C(C)C)C1.
What is the InChIKey of methyl (Z)-4-(1-propan-2-ylpyrrolidin-3-yl)but-2-enoate?
The InChIKey is HLPCNYQMROKWKV-XQRVVYSFSA-N. The full InChI is InChI=1S/C12H21NO2/c1-10(2)13-8-7-11(9-13)5-4-6-12(14)15-3/h4,6,10-11H,5,7-9H2,1-3H3/b6-4-.
What are the key properties of methyl (Z)-4-(1-propan-2-ylpyrrolidin-3-yl)but-2-enoate?
methyl (Z)-4-(1-propan-2-ylpyrrolidin-3-yl)but-2-enoate has a molecular weight of 211.31 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-(1-propan-2-ylpyrrolidin-3-yl)but-2-enoate is sourced from PubChem (CID 117266138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).