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

C23H29ClFN3O4 — CID 123474176

IUPAC[(3S,4R)-4-(4-chlorophenyl)-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)cc1
InChIInChI=1S/C23H29ClFN3O4/c1-27(22(31)32)23(13-26-12-19(23)14-2-4-17(24)5-3-14)20(29)15-6-8-28(9-7-15)21(30)16-10-18(25)11-16/h2-5,15-16,18-19,26H,6-13H2,1H3,(H,31,32)/t16?,18?,19-,23+/m0/s1
InChIKeyCKDYQEWUDSPLPR-UKLAWNSRSA-N
MW465.95 g/mol
LogP2.93
Rot. Bonds5

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

[(3S,4R)-4-(4-chlorophenyl)-3-[1-(3-fluorocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid (PubChem CID 123474176) has the molecular formula C23H29ClFN3O4 and a molecular weight of 465.95 g/mol. Its IUPAC name is [(3S,4R)-4-(4-chlorophenyl)-3-[1-(3-fluorocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[(3S,4R)-4-(4-chlorophenyl)-3-[1-(3-fluorocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid
PubChem CID123474176
Molecular FormulaC23H29ClFN3O4
Molecular Weight465.95 g/mol
Exact Mass465.18
IUPAC Name[(3S,4R)-4-(4-chlorophenyl)-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)cc1
InChIInChI=1S/C23H29ClFN3O4/c1-27(22(31)32)23(13-26-12-19(23)14-2-4-17(24)5-3-14)20(29)15-6-8-28(9-7-15)21(30)16-10-18(25)11-16/h2-5,15-16,18-19,26H,6-13H2,1H3,(H,31,32)/t16?,18?,19-,23+/m0/s1
InChIKeyCKDYQEWUDSPLPR-UKLAWNSRSA-N
XLogP2.93
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.95
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(3-fluorocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid
CID 123305690
[(3S,4R)-4-(4-chlorophenyl)-3-(4,4-difluorocyclohexanecarbonyl)pyrrolidin-3-yl]-methylcarbamic acid
CID 123955959
[(3S,4R)-4-(4-chlorophenyl)-3-(piperidine-4-carbonyl)pyrrolidin-3-yl]-methylcarbamic acid
CID 67324806
[(3S,4R)-4-(4-chlorophenyl)-3-[1-(1-cyanocyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid
CID 123781394
[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(3,3-difluorocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid
CID 123777176
[(3S,4R)-4-(4-fluorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid
CID 123943814
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(2,2-difluorocyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 67325908
[(3S,4R)-4-(4-chlorophenyl)-3-[1-(6-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid
CID 123220097
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(cyclopropanecarbonyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 67324790
[(3S,4R)-4-(4-chlorophenyl)-3-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid
CID 123662592
[(3S,4R)-4-(4-chlorophenyl)-3-[1-(6-oxo-1-propan-2-ylpiperidine-3-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid
CID 123339170
(4-fluorophenyl) N-[(3R,4S)-3-[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 67325061

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-(4-chlorophenyl)-3-[1-(3-fluorocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid?
The IUPAC name of [(3S,4R)-4-(4-chlorophenyl)-3-[1-(3-fluorocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid (CID 123474176) is [(3S,4R)-4-(4-chlorophenyl)-3-[1-(3-fluorocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid.
What is the SMILES notation for [(3S,4R)-4-(4-chlorophenyl)-3-[1-(3-fluorocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid?
The canonical SMILES for [(3S,4R)-4-(4-chlorophenyl)-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)cc1.
What is the InChIKey of [(3S,4R)-4-(4-chlorophenyl)-3-[1-(3-fluorocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid?
The InChIKey is CKDYQEWUDSPLPR-UKLAWNSRSA-N. The full InChI is InChI=1S/C23H29ClFN3O4/c1-27(22(31)32)23(13-26-12-19(23)14-2-4-17(24)5-3-14)20(29)15-6-8-28(9-7-15)21(30)16-10-18(25)11-16/h2-5,15-16,18-19,26H,6-13H2,1H3,(H,31,32)/t16?,18?,19-,23+/m0/s1.
What are the key properties of [(3S,4R)-4-(4-chlorophenyl)-3-[1-(3-fluorocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid?
[(3S,4R)-4-(4-chlorophenyl)-3-[1-(3-fluorocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid has a molecular weight of 465.95 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-(4-chlorophenyl)-3-[1-(3-fluorocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid is sourced from PubChem (CID 123474176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).