N-[4-[2-(4-bromophenyl)-4-hydroxypyrrolidine-1-carbonyl]phenyl]prop-2-enamide

C20H19BrN2O3 — CID 166411851

IUPACN-[4-[2-(4-bromophenyl)-4-hydroxypyrrolidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CC(O)CC2c2ccc(Br)cc2)cc1
InChIInChI=1S/C20H19BrN2O3/c1-2-19(25)22-16-9-5-14(6-10-16)20(26)23-12-17(24)11-18(23)13-3-7-15(21)8-4-13/h2-10,17-18,24H,1,11-12H2,(H,22,25)
InChIKeyWLVBJBNJGAPOSU-UHFFFAOYSA-N
MW415.29 g/mol
LogP3.52
Rot. Bonds4

About N-[4-[2-(4-bromophenyl)-4-hydroxypyrrolidine-1-carbonyl]phenyl]prop-2-enamide

N-[4-[2-(4-bromophenyl)-4-hydroxypyrrolidine-1-carbonyl]phenyl]prop-2-enamide (PubChem CID 166411851) has the molecular formula C20H19BrN2O3 and a molecular weight of 415.29 g/mol. Its IUPAC name is N-[4-[2-(4-bromophenyl)-4-hydroxypyrrolidine-1-carbonyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[2-(4-bromophenyl)-4-hydroxypyrrolidine-1-carbonyl]phenyl]prop-2-enamide
PubChem CID166411851
Molecular FormulaC20H19BrN2O3
Molecular Weight415.29 g/mol
Exact Mass414.06
IUPAC NameN-[4-[2-(4-bromophenyl)-4-hydroxypyrrolidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CC(O)CC2c2ccc(Br)cc2)cc1
InChIInChI=1S/C20H19BrN2O3/c1-2-19(25)22-16-9-5-14(6-10-16)20(26)23-12-17(24)11-18(23)13-3-7-15(21)8-4-13/h2-10,17-18,24H,1,11-12H2,(H,22,25)
InChIKeyWLVBJBNJGAPOSU-UHFFFAOYSA-N
XLogP3.52
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.29
LogP ≤ 53.52
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

N-[2-[2-(4-bromophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]-N-methylprop-2-enamide
CID 166410488
4-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]benzamide
CID 129352211
tert-butyl 2-(4-bromophenyl)-4-hydroxypyrrolidine-1-carboxylate
CID 85292256
[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 100671019
4-bromo-N-[3-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-oxopropyl]benzamide
CID 97332513
1-(4-acetamidobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 43356772
N-[4-(3,4-dimethyl-5-oxopiperazine-1-carbonyl)phenyl]prop-2-enamide
CID 154794332
N-[4-(7-bromo-2,3-dihydroimidazo[2,1-e]pyrazole-1-carbonyl)phenyl]prop-2-enamide
CID 166411726
N-[4-[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide
CID 166411881
[amino-[4-(prop-2-enoylamino)phenyl]methylidene]azanium
CID 137274434
(3-fluoro-4-methoxyphenyl)-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
CID 129352486
N-(6-bromonaphthalen-2-yl)prop-2-enamide
CID 81259787

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-bromophenyl)-4-hydroxypyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[2-(4-bromophenyl)-4-hydroxypyrrolidine-1-carbonyl]phenyl]prop-2-enamide (CID 166411851) is N-[4-[2-(4-bromophenyl)-4-hydroxypyrrolidine-1-carbonyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[2-(4-bromophenyl)-4-hydroxypyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[2-(4-bromophenyl)-4-hydroxypyrrolidine-1-carbonyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(C(=O)N2CC(O)CC2c2ccc(Br)cc2)cc1.
What is the InChIKey of N-[4-[2-(4-bromophenyl)-4-hydroxypyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
The InChIKey is WLVBJBNJGAPOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O3/c1-2-19(25)22-16-9-5-14(6-10-16)20(26)23-12-17(24)11-18(23)13-3-7-15(21)8-4-13/h2-10,17-18,24H,1,11-12H2,(H,22,25).
What are the key properties of N-[4-[2-(4-bromophenyl)-4-hydroxypyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
N-[4-[2-(4-bromophenyl)-4-hydroxypyrrolidine-1-carbonyl]phenyl]prop-2-enamide has a molecular weight of 415.29 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-bromophenyl)-4-hydroxypyrrolidine-1-carbonyl]phenyl]prop-2-enamide is sourced from PubChem (CID 166411851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).