3-[2-[(2,2-dimethylpyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid

C16H21NO2 — CID 76987316

IUPAC3-[2-[(2,2-dimethylpyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid
SMILESCC1(C)CCCN1Cc1ccccc1C=CC(=O)O
InChIInChI=1S/C16H21NO2/c1-16(2)10-5-11-17(16)12-14-7-4-3-6-13(14)8-9-15(18)19/h3-4,6-9H,5,10-12H2,1-2H3,(H,18,19)
InChIKeyVMJHDYJIXCRTPS-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.16
Rot. Bonds4

About 3-[2-[(2,2-dimethylpyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid

3-[2-[(2,2-dimethylpyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid (PubChem CID 76987316) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-[2-[(2,2-dimethylpyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[(2,2-dimethylpyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid
PubChem CID76987316
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name3-[2-[(2,2-dimethylpyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid
SMILESCC1(C)CCCN1Cc1ccccc1C=CC(=O)O
InChIInChI=1S/C16H21NO2/c1-16(2)10-5-11-17(16)12-14-7-4-3-6-13(14)8-9-15(18)19/h3-4,6-9H,5,10-12H2,1-2H3,(H,18,19)
InChIKeyVMJHDYJIXCRTPS-UHFFFAOYSA-N
XLogP3.16
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-[2-[(2,2-dimethylpyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-[(2,2-dimethylpyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid (CID 76987316) is 3-[2-[(2,2-dimethylpyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[(2,2-dimethylpyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[(2,2-dimethylpyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid is CC1(C)CCCN1Cc1ccccc1C=CC(=O)O.
What is the InChIKey of 3-[2-[(2,2-dimethylpyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid?
The InChIKey is VMJHDYJIXCRTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-16(2)10-5-11-17(16)12-14-7-4-3-6-13(14)8-9-15(18)19/h3-4,6-9H,5,10-12H2,1-2H3,(H,18,19).
What are the key properties of 3-[2-[(2,2-dimethylpyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid?
3-[2-[(2,2-dimethylpyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid has a molecular weight of 259.35 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2,2-dimethylpyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76987316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).