(E)-3-[2-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoic acid

C16H21NO3 — CID 115966742

IUPAC(E)-3-[2-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoic acid
SMILESCC(O)C1CCN(Cc2ccccc2/C=C/C(=O)O)C1
InChIInChI=1S/C16H21NO3/c1-12(18)14-8-9-17(10-14)11-15-5-3-2-4-13(15)6-7-16(19)20/h2-7,12,14,18H,8-11H2,1H3,(H,19,20)/b7-6+
InChIKeyOUPSILNXADCXMS-VOTSOKGWSA-N
MW275.35 g/mol
LogP1.99
Rot. Bonds5

About (E)-3-[2-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoic acid

(E)-3-[2-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoic acid (PubChem CID 115966742) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is (E)-3-[2-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoic acid
PubChem CID115966742
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name(E)-3-[2-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoic acid
SMILESCC(O)C1CCN(Cc2ccccc2/C=C/C(=O)O)C1
InChIInChI=1S/C16H21NO3/c1-12(18)14-8-9-17(10-14)11-15-5-3-2-4-13(15)6-7-16(19)20/h2-7,12,14,18H,8-11H2,1H3,(H,19,20)/b7-6+
InChIKeyOUPSILNXADCXMS-VOTSOKGWSA-N
XLogP1.99
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[[2-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]pyrrolidin-3-yl]ethanol
CID 110019767
3-[2-[(4-methylazepan-1-yl)methyl]phenyl]prop-2-enoic acid
CID 77002011
(1R)-1-[(3S)-1-benzylpyrrolidin-3-yl]ethanol
CID 96766487
(E)-3-[2-[(2-oxo-4-propan-2-ylpyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 104512561
(E)-3-(2-ethylphenyl)prop-2-enoic acid
CID 6198622
1-[1-[[2-(cyclopropylmethoxy)phenyl]methyl]pyrrolidin-3-yl]ethanol
CID 110022688
(E)-3-[2-[(3-ethyl-2-oxoimidazol-1-yl)methyl]phenyl]prop-2-enoic acid
CID 80583194
3-[2-(1,4-oxazepan-4-ylmethyl)phenyl]prop-2-enoic acid
CID 76979609
(E)-3-(2-ethoxyphenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 115966340
1-[1-[(4-methylquinazolin-2-yl)methyl]pyrrolidin-3-yl]ethanol
CID 110019975
3-[2-[(3-methylthiomorpholin-4-yl)methyl]phenyl]prop-2-enoic acid
CID 77016247
3-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-1H-quinolin-2-one
CID 110019820

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoic acid (CID 115966742) is (E)-3-[2-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoic acid is CC(O)C1CCN(Cc2ccccc2/C=C/C(=O)O)C1.
What is the InChIKey of (E)-3-[2-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoic acid?
The InChIKey is OUPSILNXADCXMS-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H21NO3/c1-12(18)14-8-9-17(10-14)11-15-5-3-2-4-13(15)6-7-16(19)20/h2-7,12,14,18H,8-11H2,1H3,(H,19,20)/b7-6+.
What are the key properties of (E)-3-[2-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoic acid?
(E)-3-[2-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoic acid has a molecular weight of 275.35 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 115966742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).