[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(3-fluorocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid

C23H28Cl2FN3O4 — CID 123305690

IUPAC[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(3-fluorocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid
SMILESCN(C(=O)O)[C@]1(C(=O)C2CCN(C(=O)C3CC(F)C3)CC2)CNC[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H28Cl2FN3O4/c1-28(22(32)33)23(12-27-11-17(23)14-2-3-18(24)19(25)10-14)20(30)13-4-6-29(7-5-13)21(31)15-8-16(26)9-15/h2-3,10,13,15-17,27H,4-9,11-12H2,1H3,(H,32,33)/t15?,16?,17-,23+/m0/s1
InChIKeyVZDUVBXPIRRTEI-YKVYIFSYSA-N
MW500.40 g/mol
LogP3.58
Rot. Bonds5

About [(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(3-fluorocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid

[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(3-fluorocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid (PubChem CID 123305690) has the molecular formula C23H28Cl2FN3O4 and a molecular weight of 500.40 g/mol. Its IUPAC name is [(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(3-fluorocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(3-fluorocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid
PubChem CID123305690
Molecular FormulaC23H28Cl2FN3O4
Molecular Weight500.40 g/mol
Exact Mass499.14
IUPAC Name[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(3-fluorocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid
SMILESCN(C(=O)O)[C@]1(C(=O)C2CCN(C(=O)C3CC(F)C3)CC2)CNC[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H28Cl2FN3O4/c1-28(22(32)33)23(12-27-11-17(23)14-2-3-18(24)19(25)10-14)20(30)13-4-6-29(7-5-13)21(31)15-8-16(26)9-15/h2-3,10,13,15-17,27H,4-9,11-12H2,1H3,(H,32,33)/t15?,16?,17-,23+/m0/s1
InChIKeyVZDUVBXPIRRTEI-YKVYIFSYSA-N
XLogP3.58
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.40
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S,4R)-4-(4-chlorophenyl)-3-[1-(3-fluorocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid
CID 123474176
[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(3,3-difluorocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid
CID 123777176
(4-fluorophenyl) N-[(3R,4S)-3-[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 67325061
(4-fluorophenyl) N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(oxane-4-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 67325023
(4-fluorophenyl) N-[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-[(2S)-4-oxoazetidine-2-carbonyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 67325921
[(3S,4R)-4-(4-chlorophenyl)-3-(piperidine-4-carbonyl)pyrrolidin-3-yl]-methylcarbamic acid
CID 67324806
[(3S,4R)-4-(4-fluorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid
CID 123943814
[(3S,4R)-4-(4-chlorophenyl)-3-(4,4-difluorocyclohexanecarbonyl)pyrrolidin-3-yl]-methylcarbamic acid
CID 123955959
[(3S,4R)-4-(4-chlorophenyl)-3-[1-(1-cyanocyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid
CID 123781394
(4,4-difluorocyclohexyl)methyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 67325440
(4-fluorophenyl) N-[(3S,4R)-3-[1-(1-cyanocyclopropanecarbonyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 67324512
(4-methylphenyl) N-[(3R,4S)-3-[1-(cyclopropylmethyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 67324781

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(3-fluorocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid?
The IUPAC name of [(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(3-fluorocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid (CID 123305690) is [(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(3-fluorocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid.
What is the SMILES notation for [(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(3-fluorocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid?
The canonical SMILES for [(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(3-fluorocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid is CN(C(=O)O)[C@]1(C(=O)C2CCN(C(=O)C3CC(F)C3)CC2)CNC[C@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(3-fluorocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid?
The InChIKey is VZDUVBXPIRRTEI-YKVYIFSYSA-N. The full InChI is InChI=1S/C23H28Cl2FN3O4/c1-28(22(32)33)23(12-27-11-17(23)14-2-3-18(24)19(25)10-14)20(30)13-4-6-29(7-5-13)21(31)15-8-16(26)9-15/h2-3,10,13,15-17,27H,4-9,11-12H2,1H3,(H,32,33)/t15?,16?,17-,23+/m0/s1.
What are the key properties of [(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(3-fluorocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid?
[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(3-fluorocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid has a molecular weight of 500.40 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(3-fluorocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid is sourced from PubChem (CID 123305690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).