N-[[2-[(3S)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]phenyl]methyl]prop-2-enamide

C21H21FN2O3 — CID 166422257

IUPACN-[[2-[(3S)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccccc1C(=O)N1CC[C@H](Oc2ccc(F)cc2)C1
InChIInChI=1S/C21H21FN2O3/c1-2-20(25)23-13-15-5-3-4-6-19(15)21(26)24-12-11-18(14-24)27-17-9-7-16(22)8-10-17/h2-10,18H,1,11-14H2,(H,23,25)/t18-/m0/s1
InChIKeyQTXMNDVKYYCULR-SFHVURJKSA-N
MW368.41 g/mol
LogP2.92
Rot. Bonds6

About N-[[2-[(3S)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]phenyl]methyl]prop-2-enamide

N-[[2-[(3S)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]phenyl]methyl]prop-2-enamide (PubChem CID 166422257) has the molecular formula C21H21FN2O3 and a molecular weight of 368.41 g/mol. Its IUPAC name is N-[[2-[(3S)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[2-[(3S)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]phenyl]methyl]prop-2-enamide
PubChem CID166422257
Molecular FormulaC21H21FN2O3
Molecular Weight368.41 g/mol
Exact Mass368.15
IUPAC NameN-[[2-[(3S)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccccc1C(=O)N1CC[C@H](Oc2ccc(F)cc2)C1
InChIInChI=1S/C21H21FN2O3/c1-2-20(25)23-13-15-5-3-4-6-19(15)21(26)24-12-11-18(14-24)27-17-9-7-16(22)8-10-17/h2-10,18H,1,11-14H2,(H,23,25)/t18-/m0/s1
InChIKeyQTXMNDVKYYCULR-SFHVURJKSA-N
XLogP2.92
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-aminophenyl)-[4-(4-fluorophenoxy)piperidin-1-yl]methanone
CID 119945105
2-chloro-1-[(3S)-3-(4-fluorophenoxy)pyrrolidin-1-yl]ethanone
CID 166407433
naphthalen-1-yl-[(3R)-3-pyridin-4-yloxypyrrolidin-1-yl]methanone
CID 124878377
1-[4-(4-fluorophenoxy)piperidin-1-yl]-2-phenylethanone
CID 110396939
benzyl 4-[(3aR,6aS)-2-oxo-5-[2-[(prop-2-enoylamino)methyl]benzoyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-3-yl]piperidine-1-carboxylate
CID 166427290
N-[[2-(8-oxo-1,3,4,7-tetrahydro-2,7-naphthyridine-2-carbonyl)phenyl]methyl]prop-2-enamide
CID 166422239
2-fluoro-N-[3-oxo-3-(3-phenoxypyrrolidin-1-yl)propyl]benzamide
CID 118778125
[4-[4-(4-fluorophenoxy)piperidine-1-carbonyl]phenyl]methylurea
CID 119133486
[(3S)-3-(4-fluorophenoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-[2-(piperidin-1-ylmethyl)phenyl]methanone
CID 124948323
[(3R)-3-(4-fluorophenoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-[2-(piperidin-1-ylmethyl)phenyl]methanone
CID 124948324
(2-fluorophenyl)-(3-pyrimidin-2-yloxypyrrolidin-1-yl)methanone
CID 122243263
(3R)-3-(4-fluorophenoxy)-N-[(1-methylindol-5-yl)methyl]pyrrolidine-1-carboxamide
CID 146296940

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(3S)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]phenyl]methyl]prop-2-enamide?
The IUPAC name of N-[[2-[(3S)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]phenyl]methyl]prop-2-enamide (CID 166422257) is N-[[2-[(3S)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]phenyl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[2-[(3S)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]phenyl]methyl]prop-2-enamide?
The canonical SMILES for N-[[2-[(3S)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]phenyl]methyl]prop-2-enamide is C=CC(=O)NCc1ccccc1C(=O)N1CC[C@H](Oc2ccc(F)cc2)C1.
What is the InChIKey of N-[[2-[(3S)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]phenyl]methyl]prop-2-enamide?
The InChIKey is QTXMNDVKYYCULR-SFHVURJKSA-N. The full InChI is InChI=1S/C21H21FN2O3/c1-2-20(25)23-13-15-5-3-4-6-19(15)21(26)24-12-11-18(14-24)27-17-9-7-16(22)8-10-17/h2-10,18H,1,11-14H2,(H,23,25)/t18-/m0/s1.
What are the key properties of N-[[2-[(3S)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]phenyl]methyl]prop-2-enamide?
N-[[2-[(3S)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]phenyl]methyl]prop-2-enamide has a molecular weight of 368.41 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(3S)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 166422257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).