1-[3-(2-butan-2-yloxyphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride

C18H24ClNO4 — CID 126770036

IUPAC1-[3-(2-butan-2-yloxyphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCCC(C)Oc1ccccc1C=CC(=O)N1CCC(C(=O)O)C1.Cl
InChIInChI=1S/C18H23NO4.ClH/c1-3-13(2)23-16-7-5-4-6-14(16)8-9-17(20)19-11-10-15(12-19)18(21)22;/h4-9,13,15H,3,10-12H2,1-2H3,(H,21,22);1H
InChIKeyNCHFGNQDGGTFPV-UHFFFAOYSA-N
MW353.85 g/mol
LogP3.23
Rot. Bonds6

About 1-[3-(2-butan-2-yloxyphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride

1-[3-(2-butan-2-yloxyphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride (PubChem CID 126770036) has the molecular formula C18H24ClNO4 and a molecular weight of 353.85 g/mol. Its IUPAC name is 1-[3-(2-butan-2-yloxyphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[3-(2-butan-2-yloxyphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride
PubChem CID126770036
Molecular FormulaC18H24ClNO4
Molecular Weight353.85 g/mol
Exact Mass353.14
IUPAC Name1-[3-(2-butan-2-yloxyphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCCC(C)Oc1ccccc1C=CC(=O)N1CCC(C(=O)O)C1.Cl
InChIInChI=1S/C18H23NO4.ClH/c1-3-13(2)23-16-7-5-4-6-14(16)8-9-17(20)19-11-10-15(12-19)18(21)22;/h4-9,13,15H,3,10-12H2,1-2H3,(H,21,22);1H
InChIKeyNCHFGNQDGGTFPV-UHFFFAOYSA-N
XLogP3.23
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(2-butan-2-yloxyphenyl)prop-2-enoyl]morpholine-2-carboxylic acid
CID 126794452
1-[3-(2-methoxyphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 126771752
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(2-butan-2-yloxyphenyl)prop-2-en-1-one
CID 126784156
4-[3-(2-butan-2-yloxyphenyl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 126772311
(E)-3-(2-ethoxyphenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 115966340
ethyl 1-[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]piperidine-3-carboxylate
CID 55527912
(E)-3-[2-[(2R)-butan-2-yl]oxyphenyl]-1-(1,1-dioxo-1,2-thiazolidin-2-yl)prop-2-en-1-one
CID 95763769
(E)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 110026560
1-[3-(4-ethylphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 76985410
tert-butyl 3-(2-butan-2-yloxyphenyl)prop-2-enoate
CID 140807767
1-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 76981930
3-(2-ethoxyphenyl)-1-(3-methylpiperidin-1-yl)prop-2-en-1-one
CID 102603213

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-butan-2-yloxyphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride?
The IUPAC name of 1-[3-(2-butan-2-yloxyphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride (CID 126770036) is 1-[3-(2-butan-2-yloxyphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[3-(2-butan-2-yloxyphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[3-(2-butan-2-yloxyphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride is CCC(C)Oc1ccccc1C=CC(=O)N1CCC(C(=O)O)C1.Cl.
What is the InChIKey of 1-[3-(2-butan-2-yloxyphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride?
The InChIKey is NCHFGNQDGGTFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4.ClH/c1-3-13(2)23-16-7-5-4-6-14(16)8-9-17(20)19-11-10-15(12-19)18(21)22;/h4-9,13,15H,3,10-12H2,1-2H3,(H,21,22);1H.
What are the key properties of 1-[3-(2-butan-2-yloxyphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride?
1-[3-(2-butan-2-yloxyphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride has a molecular weight of 353.85 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-butan-2-yloxyphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 126770036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).