1-[(3R,4S)-4-hydroxy-1-[1-(2-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

C19H31N3O3S — CID 134710502

IUPAC1-[(3R,4S)-4-hydroxy-1-[1-(2-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCc1ccccc1N1CCC(N2C[C@@H](CS(=O)(=O)N(C)C)[C@H](O)C2)CC1
InChIInChI=1S/C19H31N3O3S/c1-15-6-4-5-7-18(15)21-10-8-17(9-11-21)22-12-16(19(23)13-22)14-26(24,25)20(2)3/h4-7,16-17,19,23H,8-14H2,1-3H3/t16-,19+/m0/s1
InChIKeyCPSLZAHDDDRLHF-QFBILLFUSA-N
MW381.54 g/mol
LogP1.15
Rot. Bonds5

About 1-[(3R,4S)-4-hydroxy-1-[1-(2-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

1-[(3R,4S)-4-hydroxy-1-[1-(2-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (PubChem CID 134710502) has the molecular formula C19H31N3O3S and a molecular weight of 381.54 g/mol. Its IUPAC name is 1-[(3R,4S)-4-hydroxy-1-[1-(2-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.

Molecular Properties

Compound Name1-[(3R,4S)-4-hydroxy-1-[1-(2-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
PubChem CID134710502
Molecular FormulaC19H31N3O3S
Molecular Weight381.54 g/mol
Exact Mass381.21
IUPAC Name1-[(3R,4S)-4-hydroxy-1-[1-(2-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCc1ccccc1N1CCC(N2C[C@@H](CS(=O)(=O)N(C)C)[C@H](O)C2)CC1
InChIInChI=1S/C19H31N3O3S/c1-15-6-4-5-7-18(15)21-10-8-17(9-11-21)22-12-16(19(23)13-22)14-26(24,25)20(2)3/h4-7,16-17,19,23H,8-14H2,1-3H3/t16-,19+/m0/s1
InChIKeyCPSLZAHDDDRLHF-QFBILLFUSA-N
XLogP1.15
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.54
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-dimethyl-2-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]acetamide
CID 56890289
1-[(3R,4S)-4-hydroxy-1-(5-oxo-5-phenylpentanoyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134704035
1-[(3R,4R)-1-[2-(2,3-dimethylphenoxy)ethyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134703781
3-[1-[1-(2-methylphenyl)piperidin-4-yl]-4-morpholin-4-ylpiperidin-3-yl]propan-1-ol
CID 156607184
(1S,5R,6S)-3-[1-(2,3-dimethylphenyl)piperidin-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol
CID 137340702
N,N-dimethyl-3-[(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]propanamide
CID 95713260
1-[(3R,4S)-1-(4,5-dimethylpyridazin-3-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 155493905
2-[3,3-dimethyl-1-(2-methylphenyl)piperidin-4-yl]acetic acid
CID 117024644
2-[4-[1-(2-chlorophenyl)piperidin-4-yl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 131936497
1-[(3R,4R)-4-hydroxy-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134714740
1-[(3R,4S)-1-(4-fluoro-2-methylbenzoyl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134705363
1-[(3R,4R)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134714704

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-4-hydroxy-1-[1-(2-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The IUPAC name of 1-[(3R,4S)-4-hydroxy-1-[1-(2-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (CID 134710502) is 1-[(3R,4S)-4-hydroxy-1-[1-(2-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.
What is the SMILES notation for 1-[(3R,4S)-4-hydroxy-1-[1-(2-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The canonical SMILES for 1-[(3R,4S)-4-hydroxy-1-[1-(2-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is Cc1ccccc1N1CCC(N2C[C@@H](CS(=O)(=O)N(C)C)[C@H](O)C2)CC1.
What is the InChIKey of 1-[(3R,4S)-4-hydroxy-1-[1-(2-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The InChIKey is CPSLZAHDDDRLHF-QFBILLFUSA-N. The full InChI is InChI=1S/C19H31N3O3S/c1-15-6-4-5-7-18(15)21-10-8-17(9-11-21)22-12-16(19(23)13-22)14-26(24,25)20(2)3/h4-7,16-17,19,23H,8-14H2,1-3H3/t16-,19+/m0/s1.
What are the key properties of 1-[(3R,4S)-4-hydroxy-1-[1-(2-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
1-[(3R,4S)-4-hydroxy-1-[1-(2-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide has a molecular weight of 381.54 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-4-hydroxy-1-[1-(2-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is sourced from PubChem (CID 134710502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).