propyl 3-[2-(4-amino-3-chlorophenyl)-3-(2,3-difluorophenyl)propyl]pyrrolidine-1-carboxylate

C23H27ClF2N2O2 — CID 143704158

IUPACpropyl 3-[2-(4-amino-3-chlorophenyl)-3-(2,3-difluorophenyl)propyl]pyrrolidine-1-carboxylate
SMILESCCCOC(=O)N1CCC(CC(Cc2cccc(F)c2F)c2ccc(N)c(Cl)c2)C1
InChIInChI=1S/C23H27ClF2N2O2/c1-2-10-30-23(29)28-9-8-15(14-28)11-18(16-6-7-21(27)19(24)13-16)12-17-4-3-5-20(25)22(17)26/h3-7,13,15,18H,2,8-12,14,27H2,1H3
InChIKeyRFIPPCCBNNUIJZ-UHFFFAOYSA-N
MW436.93 g/mol
LogP5.79
Rot. Bonds7

About propyl 3-[2-(4-amino-3-chlorophenyl)-3-(2,3-difluorophenyl)propyl]pyrrolidine-1-carboxylate

propyl 3-[2-(4-amino-3-chlorophenyl)-3-(2,3-difluorophenyl)propyl]pyrrolidine-1-carboxylate (PubChem CID 143704158) has the molecular formula C23H27ClF2N2O2 and a molecular weight of 436.93 g/mol. Its IUPAC name is propyl 3-[2-(4-amino-3-chlorophenyl)-3-(2,3-difluorophenyl)propyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namepropyl 3-[2-(4-amino-3-chlorophenyl)-3-(2,3-difluorophenyl)propyl]pyrrolidine-1-carboxylate
PubChem CID143704158
Molecular FormulaC23H27ClF2N2O2
Molecular Weight436.93 g/mol
Exact Mass436.17
IUPAC Namepropyl 3-[2-(4-amino-3-chlorophenyl)-3-(2,3-difluorophenyl)propyl]pyrrolidine-1-carboxylate
SMILESCCCOC(=O)N1CCC(CC(Cc2cccc(F)c2F)c2ccc(N)c(Cl)c2)C1
InChIInChI=1S/C23H27ClF2N2O2/c1-2-10-30-23(29)28-9-8-15(14-28)11-18(16-6-7-21(27)19(24)13-16)12-17-4-3-5-20(25)22(17)26/h3-7,13,15,18H,2,8-12,14,27H2,1H3
InChIKeyRFIPPCCBNNUIJZ-UHFFFAOYSA-N
XLogP5.79
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.93
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S)-3-[4-amino-3-chloro-N-[(2,3-difluorophenyl)methyl]anilino]pyrrolidin-1-yl]-2-methylpentan-1-one
CID 89265647
(4-amino-3-chlorophenyl)-(3-propylpyrrolidin-1-yl)methanone
CID 113416770
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2,3-difluorophenyl)ethanone
CID 81469146
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2,3-difluorophenyl)ethanone;hydrochloride
CID 119934481
tert-butyl 3-[3-(4-amino-3-chlorophenyl)propyl]pyrrolidine-1-carboxylate
CID 143704360
1-(2,3-difluorophenyl)pentan-2-amine
CID 62601447
benzyl 3-(2-amino-3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate
CID 170885033
1-[(3R)-3-[1-(4-amino-3-chlorophenyl)-5-methylhex-5-en-3-yl]pyrrolidin-1-yl]-2-methylpropan-1-one
CID 143704105
butyl 4-(2-chloro-6-fluorobenzoyl)piperazine-1-carboxylate
CID 108570281
tert-butyl 4-[(2-chloro-3-fluorophenyl)methyl]piperidine-1-carboxylate
CID 167313825
1-[2-chloro-2-(3,4-diethylphenyl)ethyl]-2,3-difluorobenzene
CID 115482884
tert-butyl 3-[2-(2-chloro-4-fluorophenyl)-1-hydroxyethyl]pyrrolidine-1-carboxylate
CID 107092862

Frequently Asked Questions

What is the IUPAC name of propyl 3-[2-(4-amino-3-chlorophenyl)-3-(2,3-difluorophenyl)propyl]pyrrolidine-1-carboxylate?
The IUPAC name of propyl 3-[2-(4-amino-3-chlorophenyl)-3-(2,3-difluorophenyl)propyl]pyrrolidine-1-carboxylate (CID 143704158) is propyl 3-[2-(4-amino-3-chlorophenyl)-3-(2,3-difluorophenyl)propyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for propyl 3-[2-(4-amino-3-chlorophenyl)-3-(2,3-difluorophenyl)propyl]pyrrolidine-1-carboxylate?
The canonical SMILES for propyl 3-[2-(4-amino-3-chlorophenyl)-3-(2,3-difluorophenyl)propyl]pyrrolidine-1-carboxylate is CCCOC(=O)N1CCC(CC(Cc2cccc(F)c2F)c2ccc(N)c(Cl)c2)C1.
What is the InChIKey of propyl 3-[2-(4-amino-3-chlorophenyl)-3-(2,3-difluorophenyl)propyl]pyrrolidine-1-carboxylate?
The InChIKey is RFIPPCCBNNUIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClF2N2O2/c1-2-10-30-23(29)28-9-8-15(14-28)11-18(16-6-7-21(27)19(24)13-16)12-17-4-3-5-20(25)22(17)26/h3-7,13,15,18H,2,8-12,14,27H2,1H3.
What are the key properties of propyl 3-[2-(4-amino-3-chlorophenyl)-3-(2,3-difluorophenyl)propyl]pyrrolidine-1-carboxylate?
propyl 3-[2-(4-amino-3-chlorophenyl)-3-(2,3-difluorophenyl)propyl]pyrrolidine-1-carboxylate has a molecular weight of 436.93 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[2-(4-amino-3-chlorophenyl)-3-(2,3-difluorophenyl)propyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 143704158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).