(E)-3-[3-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enoic acid

C16H19NO4 — CID 115966680

IUPAC(E)-3-[3-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enoic acid
SMILESCC(O)C1CCN(C(=O)c2cccc(/C=C/C(=O)O)c2)C1
InChIInChI=1S/C16H19NO4/c1-11(18)14-7-8-17(10-14)16(21)13-4-2-3-12(9-13)5-6-15(19)20/h2-6,9,11,14,18H,7-8,10H2,1H3,(H,19,20)/b6-5+
InChIKeyUICUQXFSXMGCAH-AATRIKPKSA-N
MW289.33 g/mol
LogP1.63
Rot. Bonds4

About (E)-3-[3-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enoic acid

(E)-3-[3-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enoic acid (PubChem CID 115966680) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is (E)-3-[3-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enoic acid
PubChem CID115966680
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name(E)-3-[3-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enoic acid
SMILESCC(O)C1CCN(C(=O)c2cccc(/C=C/C(=O)O)c2)C1
InChIInChI=1S/C16H19NO4/c1-11(18)14-7-8-17(10-14)16(21)13-4-2-3-12(9-13)5-6-15(19)20/h2-6,9,11,14,18H,7-8,10H2,1H3,(H,19,20)/b6-5+
InChIKeyUICUQXFSXMGCAH-AATRIKPKSA-N
XLogP1.63
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.63
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

(E)-3-[3-(3-methylpyrrolidine-1-carbonyl)phenyl]prop-2-enoic acid
CID 109375240
(E)-3-[4-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]prop-2-enoic acid
CID 115966682
(E)-3-[6-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid
CID 115966678
3-[3-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)phenyl]prop-2-enoic acid
CID 77126544
3-[3-(4-ethylpiperazine-1-carbonyl)phenyl]prop-2-enoic acid
CID 76906517
3-[3-(2-ethylpyrrolidine-1-carbonyl)phenyl]prop-2-enoic acid
CID 76906648
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(8-hydroxynaphthalen-2-yl)methanone
CID 166268507
3-[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)phenyl]prop-2-enoic acid
CID 76906794
[3-(4-chlorophenoxy)phenyl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 110023421
[2-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]phenyl]-phenylmethanone
CID 110022807
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 112627475
3-[3-(2,5-dimethylpiperidine-1-carbonyl)phenyl]prop-2-enoic acid
CID 77077272

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enoic acid (CID 115966680) is (E)-3-[3-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enoic acid is CC(O)C1CCN(C(=O)c2cccc(/C=C/C(=O)O)c2)C1.
What is the InChIKey of (E)-3-[3-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enoic acid?
The InChIKey is UICUQXFSXMGCAH-AATRIKPKSA-N. The full InChI is InChI=1S/C16H19NO4/c1-11(18)14-7-8-17(10-14)16(21)13-4-2-3-12(9-13)5-6-15(19)20/h2-6,9,11,14,18H,7-8,10H2,1H3,(H,19,20)/b6-5+.
What are the key properties of (E)-3-[3-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enoic acid?
(E)-3-[3-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enoic acid has a molecular weight of 289.33 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 115966680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).