methyl 3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]but-3-enoate

C13H23NO2 — CID 117268365

IUPACmethyl 3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]but-3-enoate
SMILESC=C(CC(=O)OC)CC1CCN(C(C)C)C1
InChIInChI=1S/C13H23NO2/c1-10(2)14-6-5-12(9-14)7-11(3)8-13(15)16-4/h10,12H,3,5-9H2,1-2,4H3
InChIKeyKDYWTZYDSLXDPZ-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.23
Rot. Bonds5

About methyl 3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]but-3-enoate

methyl 3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]but-3-enoate (PubChem CID 117268365) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is methyl 3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]but-3-enoate.

Molecular Properties

Compound Namemethyl 3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]but-3-enoate
PubChem CID117268365
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Namemethyl 3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]but-3-enoate
SMILESC=C(CC(=O)OC)CC1CCN(C(C)C)C1
InChIInChI=1S/C13H23NO2/c1-10(2)14-6-5-12(9-14)7-11(3)8-13(15)16-4/h10,12H,3,5-9H2,1-2,4H3
InChIKeyKDYWTZYDSLXDPZ-UHFFFAOYSA-N
XLogP2.23
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl 6-[ethyl(methyl)amino]-4-methylideneheptanoate
CID 88939574
Ethyl 3-(1-methylpyrrolidin-2-yl)pent-4-enoate
CID 141799859
5-[4-[4-(3-Hexylundec-1-en-2-yloxy)butyl]-1-pentylpyrrolidin-2-yl]pentyl 2-hexyldecanoate
CID 169966867
methyl (3R)-3-[(2S)-1-but-3-enyl-5-oxopyrrolidin-2-yl]pent-4-enoate
CID 11161063
Methyl 3-(1-methylpyrrolidin-3-yl)but-3-enoate
CID 117268250
Methyl 3-(1-ethylpyrrolidin-3-yl)but-3-enoate
CID 117268253
Methyl 3-(1-propan-2-ylpyrrolidin-3-yl)but-3-enoate
CID 117268254
Methyl 3-(1-propan-2-ylpiperidin-4-yl)but-3-enoate
CID 117268309
3-[(1-Methylpyrrolidin-3-yl)methyl]but-3-enoic acid
CID 117268359
Methyl 3-(pyrrolidin-3-ylmethyl)but-3-enoate
CID 117268360
Methyl 3-[(1-methylpyrrolidin-3-yl)methyl]but-3-enoate
CID 117268361
3-[(1-Ethylpyrrolidin-3-yl)methyl]but-3-enoic acid
CID 117268362

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]but-3-enoate?
The IUPAC name of methyl 3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]but-3-enoate (CID 117268365) is methyl 3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]but-3-enoate.
What is the SMILES notation for methyl 3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]but-3-enoate?
The canonical SMILES for methyl 3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]but-3-enoate is C=C(CC(=O)OC)CC1CCN(C(C)C)C1.
What is the InChIKey of methyl 3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]but-3-enoate?
The InChIKey is KDYWTZYDSLXDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-10(2)14-6-5-12(9-14)7-11(3)8-13(15)16-4/h10,12H,3,5-9H2,1-2,4H3.
What are the key properties of methyl 3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]but-3-enoate?
methyl 3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]but-3-enoate has a molecular weight of 225.33 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]but-3-enoate is sourced from PubChem (CID 117268365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).