3-[3-(2-ethylpyrrolidine-1-carbonyl)phenyl]prop-2-enoic acid

C16H19NO3 — CID 76906648

IUPAC3-[3-(2-ethylpyrrolidine-1-carbonyl)phenyl]prop-2-enoic acid
SMILESCCC1CCCN1C(=O)c1cccc(C=CC(=O)O)c1
InChIInChI=1S/C16H19NO3/c1-2-14-7-4-10-17(14)16(20)13-6-3-5-12(11-13)8-9-15(18)19/h3,5-6,8-9,11,14H,2,4,7,10H2,1H3,(H,18,19)
InChIKeyQMCJWRBFZGZTHM-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.80
Rot. Bonds4

About 3-[3-(2-ethylpyrrolidine-1-carbonyl)phenyl]prop-2-enoic acid

3-[3-(2-ethylpyrrolidine-1-carbonyl)phenyl]prop-2-enoic acid (PubChem CID 76906648) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 3-[3-(2-ethylpyrrolidine-1-carbonyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-(2-ethylpyrrolidine-1-carbonyl)phenyl]prop-2-enoic acid
PubChem CID76906648
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name3-[3-(2-ethylpyrrolidine-1-carbonyl)phenyl]prop-2-enoic acid
SMILESCCC1CCCN1C(=O)c1cccc(C=CC(=O)O)c1
InChIInChI=1S/C16H19NO3/c1-2-14-7-4-10-17(14)16(20)13-6-3-5-12(11-13)8-9-15(18)19/h3,5-6,8-9,11,14H,2,4,7,10H2,1H3,(H,18,19)
InChIKeyQMCJWRBFZGZTHM-UHFFFAOYSA-N
XLogP2.80
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.80
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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Related Compounds

(E)-3-[5-(2-ethylpyrrolidine-1-carbonyl)-2-methylphenyl]prop-2-enoic acid
CID 81460578
3-[3-(2-ethylpyrrolidine-1-carbonyl)-4-methylphenyl]prop-2-enoic acid
CID 77064837
(2-ethylpyrrolidin-1-yl)-phenylmethanone
CID 20577009
(3-bromophenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 60974699
3-[4-(2-ethylpyrrolidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid
CID 79684732
(3-aminophenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 60973373
(E)-3-(3-aminophenyl)-1-(2-ethylpyrrolidin-1-yl)prop-2-en-1-one
CID 113290869
(E)-3-[3-(3-methylpyrrolidine-1-carbonyl)phenyl]prop-2-enoic acid
CID 109375240
3-[3-(4-ethylpiperazine-1-carbonyl)phenyl]prop-2-enoic acid
CID 76906517
(3-chlorophenyl)-[(2R)-2-ethylpiperidin-1-yl]methanone
CID 1206104
3-(2-ethylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 54885699
3-[3-(2,5-dimethylpiperidine-1-carbonyl)phenyl]prop-2-enoic acid
CID 77077272

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-ethylpyrrolidine-1-carbonyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-(2-ethylpyrrolidine-1-carbonyl)phenyl]prop-2-enoic acid (CID 76906648) is 3-[3-(2-ethylpyrrolidine-1-carbonyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-(2-ethylpyrrolidine-1-carbonyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-(2-ethylpyrrolidine-1-carbonyl)phenyl]prop-2-enoic acid is CCC1CCCN1C(=O)c1cccc(C=CC(=O)O)c1.
What is the InChIKey of 3-[3-(2-ethylpyrrolidine-1-carbonyl)phenyl]prop-2-enoic acid?
The InChIKey is QMCJWRBFZGZTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-2-14-7-4-10-17(14)16(20)13-6-3-5-12(11-13)8-9-15(18)19/h3,5-6,8-9,11,14H,2,4,7,10H2,1H3,(H,18,19).
What are the key properties of 3-[3-(2-ethylpyrrolidine-1-carbonyl)phenyl]prop-2-enoic acid?
3-[3-(2-ethylpyrrolidine-1-carbonyl)phenyl]prop-2-enoic acid has a molecular weight of 273.33 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-ethylpyrrolidine-1-carbonyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 76906648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).