methyl 3-[4-(1-but-3-ynylpyrrolidin-2-yl)phenyl]prop-2-enoate

C18H21NO2 — CID 76728697

IUPACmethyl 3-[4-(1-but-3-ynylpyrrolidin-2-yl)phenyl]prop-2-enoate
SMILESC#CCCN1CCCC1c1ccc(C=CC(=O)OC)cc1
InChIInChI=1S/C18H21NO2/c1-3-4-13-19-14-5-6-17(19)16-10-7-15(8-11-16)9-12-18(20)21-2/h1,7-12,17H,4-6,13-14H2,2H3
InChIKeyRYGJMZIBRCBZTB-UHFFFAOYSA-N
MW283.37 g/mol
LogP3.03
Rot. Bonds5

About methyl 3-[4-(1-but-3-ynylpyrrolidin-2-yl)phenyl]prop-2-enoate

methyl 3-[4-(1-but-3-ynylpyrrolidin-2-yl)phenyl]prop-2-enoate (PubChem CID 76728697) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is methyl 3-[4-(1-but-3-ynylpyrrolidin-2-yl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[4-(1-but-3-ynylpyrrolidin-2-yl)phenyl]prop-2-enoate
PubChem CID76728697
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Namemethyl 3-[4-(1-but-3-ynylpyrrolidin-2-yl)phenyl]prop-2-enoate
SMILESC#CCCN1CCCC1c1ccc(C=CC(=O)OC)cc1
InChIInChI=1S/C18H21NO2/c1-3-4-13-19-14-5-6-17(19)16-10-7-15(8-11-16)9-12-18(20)21-2/h1,7-12,17H,4-6,13-14H2,2H3
InChIKeyRYGJMZIBRCBZTB-UHFFFAOYSA-N
XLogP3.03
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(1-but-3-ynylpyrrolidin-2-yl)phenyl]prop-2-enoate?
The IUPAC name of methyl 3-[4-(1-but-3-ynylpyrrolidin-2-yl)phenyl]prop-2-enoate (CID 76728697) is methyl 3-[4-(1-but-3-ynylpyrrolidin-2-yl)phenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[4-(1-but-3-ynylpyrrolidin-2-yl)phenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[4-(1-but-3-ynylpyrrolidin-2-yl)phenyl]prop-2-enoate is C#CCCN1CCCC1c1ccc(C=CC(=O)OC)cc1.
What is the InChIKey of methyl 3-[4-(1-but-3-ynylpyrrolidin-2-yl)phenyl]prop-2-enoate?
The InChIKey is RYGJMZIBRCBZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-3-4-13-19-14-5-6-17(19)16-10-7-15(8-11-16)9-12-18(20)21-2/h1,7-12,17H,4-6,13-14H2,2H3.
What are the key properties of methyl 3-[4-(1-but-3-ynylpyrrolidin-2-yl)phenyl]prop-2-enoate?
methyl 3-[4-(1-but-3-ynylpyrrolidin-2-yl)phenyl]prop-2-enoate has a molecular weight of 283.37 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(1-but-3-ynylpyrrolidin-2-yl)phenyl]prop-2-enoate is sourced from PubChem (CID 76728697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).