(4-fluorophenyl) N-[(3R,4S)-1-(4-amino-4-oxobutanoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate

C22H22Cl2FN3O4 — CID 58302995

IUPAC(4-fluorophenyl) N-[(3R,4S)-1-(4-amino-4-oxobutanoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)Oc1ccc(F)cc1)[C@H]1CN(C(=O)CCC(N)=O)C[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H22Cl2FN3O4/c1-27(22(31)32-15-5-3-14(25)4-6-15)19-12-28(21(30)9-8-20(26)29)11-16(19)13-2-7-17(23)18(24)10-13/h2-7,10,16,19H,8-9,11-12H2,1H3,(H2,26,29)/t16-,19+/m1/s1
InChIKeyNWEPWOBQGIKHND-APWZRJJASA-N
MW482.34 g/mol
LogP3.82
Rot. Bonds6

About (4-fluorophenyl) N-[(3R,4S)-1-(4-amino-4-oxobutanoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate

(4-fluorophenyl) N-[(3R,4S)-1-(4-amino-4-oxobutanoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 58302995) has the molecular formula C22H22Cl2FN3O4 and a molecular weight of 482.34 g/mol. Its IUPAC name is (4-fluorophenyl) N-[(3R,4S)-1-(4-amino-4-oxobutanoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Name(4-fluorophenyl) N-[(3R,4S)-1-(4-amino-4-oxobutanoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate
PubChem CID58302995
Molecular FormulaC22H22Cl2FN3O4
Molecular Weight482.34 g/mol
Exact Mass481.10
IUPAC Name(4-fluorophenyl) N-[(3R,4S)-1-(4-amino-4-oxobutanoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)Oc1ccc(F)cc1)[C@H]1CN(C(=O)CCC(N)=O)C[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H22Cl2FN3O4/c1-27(22(31)32-15-5-3-14(25)4-6-15)19-12-28(21(30)9-8-20(26)29)11-16(19)13-2-7-17(23)18(24)10-13/h2-7,10,16,19H,8-9,11-12H2,1H3,(H2,26,29)/t16-,19+/m1/s1
InChIKeyNWEPWOBQGIKHND-APWZRJJASA-N
XLogP3.82
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.34
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-fluorophenyl) N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 58302984
(4-fluorophenyl) N-[(3S,4R)-1-[1-(cyclobutanecarbonyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 58303151
(4-fluorophenyl) N-[(3S,4R)-1-[1-(5-carbamoyl-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 53244731
(4-fluorophenyl) N-[1-[1-(5-carbamoyl-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 75988709
(4-fluorophenyl) N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[1-(oxan-4-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 58303007
(4-fluorophenyl) N-[4-(3,4-dichlorophenyl)-1-[1-[1-(methoxymethyl)cyclopropanecarbonyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 76753255
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-(4-hydroxycyclohexanecarbonyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 53244605
(4-fluorophenyl) N-[4-(3,4-dichlorophenyl)-1-[1-(5-fluoro-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 75989744
(4-fluorophenyl) N-[4-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 76753211
tert-butyl 4-[(3R,4S)-3-(3,4-dichlorophenyl)-4-[ethyl-(4-fluorophenoxy)carbonylamino]pyrrolidine-1-carbonyl]piperidine-1-carboxylate;methane
CID 158558459
N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-(4-methoxycyclohexanecarbonyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide
CID 58009280
(4-fluorophenyl) N-[4-(4-chlorophenyl)-1-(1-pyrimidin-2-ylpiperidine-4-carbonyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 77252308

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) N-[(3R,4S)-1-(4-amino-4-oxobutanoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of (4-fluorophenyl) N-[(3R,4S)-1-(4-amino-4-oxobutanoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate (CID 58302995) is (4-fluorophenyl) N-[(3R,4S)-1-(4-amino-4-oxobutanoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for (4-fluorophenyl) N-[(3R,4S)-1-(4-amino-4-oxobutanoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for (4-fluorophenyl) N-[(3R,4S)-1-(4-amino-4-oxobutanoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate is CN(C(=O)Oc1ccc(F)cc1)[C@H]1CN(C(=O)CCC(N)=O)C[C@@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (4-fluorophenyl) N-[(3R,4S)-1-(4-amino-4-oxobutanoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is NWEPWOBQGIKHND-APWZRJJASA-N. The full InChI is InChI=1S/C22H22Cl2FN3O4/c1-27(22(31)32-15-5-3-14(25)4-6-15)19-12-28(21(30)9-8-20(26)29)11-16(19)13-2-7-17(23)18(24)10-13/h2-7,10,16,19H,8-9,11-12H2,1H3,(H2,26,29)/t16-,19+/m1/s1.
What are the key properties of (4-fluorophenyl) N-[(3R,4S)-1-(4-amino-4-oxobutanoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate?
(4-fluorophenyl) N-[(3R,4S)-1-(4-amino-4-oxobutanoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 482.34 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) N-[(3R,4S)-1-(4-amino-4-oxobutanoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 58302995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).