methyl 3-[4-[1-(3-methylbutyl)pyrrolidin-2-yl]phenyl]prop-2-enoate

C19H27NO2 — CID 67158837

IUPACmethyl 3-[4-[1-(3-methylbutyl)pyrrolidin-2-yl]phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(C2CCCN2CCC(C)C)cc1
InChIInChI=1S/C19H27NO2/c1-15(2)12-14-20-13-4-5-18(20)17-9-6-16(7-10-17)8-11-19(21)22-3/h6-11,15,18H,4-5,12-14H2,1-3H3
InChIKeyDWODXWBPCOUCNV-UHFFFAOYSA-N
MW301.43 g/mol
LogP4.06
Rot. Bonds6

About methyl 3-[4-[1-(3-methylbutyl)pyrrolidin-2-yl]phenyl]prop-2-enoate

methyl 3-[4-[1-(3-methylbutyl)pyrrolidin-2-yl]phenyl]prop-2-enoate (PubChem CID 67158837) has the molecular formula C19H27NO2 and a molecular weight of 301.43 g/mol. Its IUPAC name is methyl 3-[4-[1-(3-methylbutyl)pyrrolidin-2-yl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[4-[1-(3-methylbutyl)pyrrolidin-2-yl]phenyl]prop-2-enoate
PubChem CID67158837
Molecular FormulaC19H27NO2
Molecular Weight301.43 g/mol
Exact Mass301.20
IUPAC Namemethyl 3-[4-[1-(3-methylbutyl)pyrrolidin-2-yl]phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(C2CCCN2CCC(C)C)cc1
InChIInChI=1S/C19H27NO2/c1-15(2)12-14-20-13-4-5-18(20)17-9-6-16(7-10-17)8-11-19(21)22-3/h6-11,15,18H,4-5,12-14H2,1-3H3
InChIKeyDWODXWBPCOUCNV-UHFFFAOYSA-N
XLogP4.06
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 54.06
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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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[1-(3-methylbutyl)pyrrolidin-2-yl]phenyl]prop-2-enoate?
The IUPAC name of methyl 3-[4-[1-(3-methylbutyl)pyrrolidin-2-yl]phenyl]prop-2-enoate (CID 67158837) is methyl 3-[4-[1-(3-methylbutyl)pyrrolidin-2-yl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[4-[1-(3-methylbutyl)pyrrolidin-2-yl]phenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[4-[1-(3-methylbutyl)pyrrolidin-2-yl]phenyl]prop-2-enoate is COC(=O)C=Cc1ccc(C2CCCN2CCC(C)C)cc1.
What is the InChIKey of methyl 3-[4-[1-(3-methylbutyl)pyrrolidin-2-yl]phenyl]prop-2-enoate?
The InChIKey is DWODXWBPCOUCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO2/c1-15(2)12-14-20-13-4-5-18(20)17-9-6-16(7-10-17)8-11-19(21)22-3/h6-11,15,18H,4-5,12-14H2,1-3H3.
What are the key properties of methyl 3-[4-[1-(3-methylbutyl)pyrrolidin-2-yl]phenyl]prop-2-enoate?
methyl 3-[4-[1-(3-methylbutyl)pyrrolidin-2-yl]phenyl]prop-2-enoate has a molecular weight of 301.43 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[1-(3-methylbutyl)pyrrolidin-2-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 67158837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).