(3R)-3-[(dimethylamino)methyl]-N-[(1S)-1-(4-propan-2-ylsulfanylphenyl)ethyl]pyrrolidine-1-carboxamide

C19H31N3OS — CID 99626946

IUPAC(3R)-3-[(dimethylamino)methyl]-N-[(1S)-1-(4-propan-2-ylsulfanylphenyl)ethyl]pyrrolidine-1-carboxamide
SMILESCC(C)Sc1ccc([C@H](C)NC(=O)N2CC[C@H](CN(C)C)C2)cc1
InChIInChI=1S/C19H31N3OS/c1-14(2)24-18-8-6-17(7-9-18)15(3)20-19(23)22-11-10-16(13-22)12-21(4)5/h6-9,14-16H,10-13H2,1-5H3,(H,20,23)/t15-,16+/m0/s1
InChIKeyCBZCGVJMOYRCLH-JKSUJKDBSA-N
MW349.54 g/mol
LogP3.84
Rot. Bonds6

About (3R)-3-[(dimethylamino)methyl]-N-[(1S)-1-(4-propan-2-ylsulfanylphenyl)ethyl]pyrrolidine-1-carboxamide

(3R)-3-[(dimethylamino)methyl]-N-[(1S)-1-(4-propan-2-ylsulfanylphenyl)ethyl]pyrrolidine-1-carboxamide (PubChem CID 99626946) has the molecular formula C19H31N3OS and a molecular weight of 349.54 g/mol. Its IUPAC name is (3R)-3-[(dimethylamino)methyl]-N-[(1S)-1-(4-propan-2-ylsulfanylphenyl)ethyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-3-[(dimethylamino)methyl]-N-[(1S)-1-(4-propan-2-ylsulfanylphenyl)ethyl]pyrrolidine-1-carboxamide
PubChem CID99626946
Molecular FormulaC19H31N3OS
Molecular Weight349.54 g/mol
Exact Mass349.22
IUPAC Name(3R)-3-[(dimethylamino)methyl]-N-[(1S)-1-(4-propan-2-ylsulfanylphenyl)ethyl]pyrrolidine-1-carboxamide
SMILESCC(C)Sc1ccc([C@H](C)NC(=O)N2CC[C@H](CN(C)C)C2)cc1
InChIInChI=1S/C19H31N3OS/c1-14(2)24-18-8-6-17(7-9-18)15(3)20-19(23)22-11-10-16(13-22)12-21(4)5/h6-9,14-16H,10-13H2,1-5H3,(H,20,23)/t15-,16+/m0/s1
InChIKeyCBZCGVJMOYRCLH-JKSUJKDBSA-N
XLogP3.84
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.54
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-N-[(1S)-1-(4-propan-2-ylsulfanylphenyl)ethyl]piperidine-1,4-dicarboxamide
CID 95347473
(3S)-3-[(dimethylamino)methyl]-N-[(1S)-3-methyl-1-phenylbutyl]pyrrolidine-1-carboxamide
CID 99625620
N-[1-(4-ethylsulfanylphenyl)ethyl]-4-(1-hydroxyethyl)piperidine-1-carboxamide
CID 111438676
1-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-[1-(4-propan-2-ylsulfanylphenyl)ethyl]urea
CID 86889681
1-[4-[(4-propan-2-ylsulfanylphenyl)methyl]piperidin-1-yl]ethanone
CID 18538586
4-(hydroxymethyl)-N-[1-(4-phenylphenyl)ethyl]piperidine-1-carboxamide
CID 110894921
3-(hydroxymethyl)-N-(1-naphthalen-2-ylethyl)pyrrolidine-1-carboxamide
CID 111443508
4-acetamido-N-[(1S)-1-(4-ethylsulfanylphenyl)ethyl]piperidine-1-carboxamide
CID 95977786
N-[4-(3,4-difluorophenyl)butan-2-yl]-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide
CID 91661432
(2R)-5-oxo-N-[(1R)-1-(4-propan-2-ylsulfanylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 95335645
4-(hydroxymethyl)-N-[1-(4-propan-2-yloxyphenyl)ethyl]piperidine-1-carboxamide
CID 110896098
(3S)-N-[(1R)-1-(2,4-difluorophenyl)-2-methylpropyl]-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide
CID 99628195

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(dimethylamino)methyl]-N-[(1S)-1-(4-propan-2-ylsulfanylphenyl)ethyl]pyrrolidine-1-carboxamide?
The IUPAC name of (3R)-3-[(dimethylamino)methyl]-N-[(1S)-1-(4-propan-2-ylsulfanylphenyl)ethyl]pyrrolidine-1-carboxamide (CID 99626946) is (3R)-3-[(dimethylamino)methyl]-N-[(1S)-1-(4-propan-2-ylsulfanylphenyl)ethyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (3R)-3-[(dimethylamino)methyl]-N-[(1S)-1-(4-propan-2-ylsulfanylphenyl)ethyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (3R)-3-[(dimethylamino)methyl]-N-[(1S)-1-(4-propan-2-ylsulfanylphenyl)ethyl]pyrrolidine-1-carboxamide is CC(C)Sc1ccc([C@H](C)NC(=O)N2CC[C@H](CN(C)C)C2)cc1.
What is the InChIKey of (3R)-3-[(dimethylamino)methyl]-N-[(1S)-1-(4-propan-2-ylsulfanylphenyl)ethyl]pyrrolidine-1-carboxamide?
The InChIKey is CBZCGVJMOYRCLH-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H31N3OS/c1-14(2)24-18-8-6-17(7-9-18)15(3)20-19(23)22-11-10-16(13-22)12-21(4)5/h6-9,14-16H,10-13H2,1-5H3,(H,20,23)/t15-,16+/m0/s1.
What are the key properties of (3R)-3-[(dimethylamino)methyl]-N-[(1S)-1-(4-propan-2-ylsulfanylphenyl)ethyl]pyrrolidine-1-carboxamide?
(3R)-3-[(dimethylamino)methyl]-N-[(1S)-1-(4-propan-2-ylsulfanylphenyl)ethyl]pyrrolidine-1-carboxamide has a molecular weight of 349.54 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(dimethylamino)methyl]-N-[(1S)-1-(4-propan-2-ylsulfanylphenyl)ethyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 99626946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).