[(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-(2,2-dimethylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid

C24H31Cl2N3O4 — CID 90185351

IUPAC[(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-(2,2-dimethylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid
SMILESCN(C(=O)O)[C@@H]1CN(C(=O)C2CCN(C(=O)C3CC3(C)C)CC2)C[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H31Cl2N3O4/c1-24(2)11-17(24)22(31)28-8-6-14(7-9-28)21(30)29-12-16(20(13-29)27(3)23(32)33)15-4-5-18(25)19(26)10-15/h4-5,10,14,16-17,20H,6-9,11-13H2,1-3H3,(H,32,33)/t16-,17?,20+/m0/s1
InChIKeyXDRULBUSVPNJPB-YKBQRGLWSA-N
MW496.44 g/mol
LogP4.18
Rot. Bonds4

About [(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-(2,2-dimethylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid

[(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-(2,2-dimethylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid (PubChem CID 90185351) has the molecular formula C24H31Cl2N3O4 and a molecular weight of 496.44 g/mol. Its IUPAC name is [(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-(2,2-dimethylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-(2,2-dimethylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid
PubChem CID90185351
Molecular FormulaC24H31Cl2N3O4
Molecular Weight496.44 g/mol
Exact Mass495.17
IUPAC Name[(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-(2,2-dimethylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid
SMILESCN(C(=O)O)[C@@H]1CN(C(=O)C2CCN(C(=O)C3CC3(C)C)CC2)C[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H31Cl2N3O4/c1-24(2)11-17(24)22(31)28-8-6-14(7-9-28)21(30)29-12-16(20(13-29)27(3)23(32)33)15-4-5-18(25)19(26)10-15/h4-5,10,14,16-17,20H,6-9,11-13H2,1-3H3,(H,32,33)/t16-,17?,20+/m0/s1
InChIKeyXDRULBUSVPNJPB-YKBQRGLWSA-N
XLogP4.18
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.44
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-(6-oxo-1-propan-2-ylpiperidine-3-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid
CID 90185306
N-[(3R,4R)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-4-hydroxy-N-methylcyclohexane-1-carboxamide
CID 67025621
(4-fluorophenyl) N-[(3S,4R)-1-[1-(cyclobutanecarbonyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 58303151
4-chloro-3-cyclopropyl-N-[(3S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylbenzamide
CID 143913029
4-chloro-N-[4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-3-ethyl-N-methylbenzamide
CID 67025671
2-cyclopropylethyl N-[4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 67236718
N-[(4S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-4,4,4-trifluoro-N-methylbutanamide
CID 143912989
oxan-4-ylmethyl N-[4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 75988837
[(3S,4R)-4-(3-chloro-4-fluorophenyl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid
CID 123614814
N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3,5-dichloro-N-methylbenzamide
CID 68930479
oxolan-3-ylmethyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 58303131
[(3R,4S)-3-amino-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone
CID 67233661

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-(2,2-dimethylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid?
The IUPAC name of [(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-(2,2-dimethylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid (CID 90185351) is [(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-(2,2-dimethylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid.
What is the SMILES notation for [(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-(2,2-dimethylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid?
The canonical SMILES for [(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-(2,2-dimethylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid is CN(C(=O)O)[C@@H]1CN(C(=O)C2CCN(C(=O)C3CC3(C)C)CC2)C[C@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-(2,2-dimethylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid?
The InChIKey is XDRULBUSVPNJPB-YKBQRGLWSA-N. The full InChI is InChI=1S/C24H31Cl2N3O4/c1-24(2)11-17(24)22(31)28-8-6-14(7-9-28)21(30)29-12-16(20(13-29)27(3)23(32)33)15-4-5-18(25)19(26)10-15/h4-5,10,14,16-17,20H,6-9,11-13H2,1-3H3,(H,32,33)/t16-,17?,20+/m0/s1.
What are the key properties of [(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-(2,2-dimethylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid?
[(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-(2,2-dimethylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid has a molecular weight of 496.44 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-(2,2-dimethylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid is sourced from PubChem (CID 90185351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).