benzyl N-methyl-N-[(1S)-1-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamate

C22H28N2O2 — CID 7022446

IUPACbenzyl N-methyl-N-[(1S)-1-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamate
SMILESCc1ccc([C@@H](CN2CCCC2)N(C)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C22H28N2O2/c1-18-10-12-20(13-11-18)21(16-24-14-6-7-15-24)23(2)22(25)26-17-19-8-4-3-5-9-19/h3-5,8-13,21H,6-7,14-17H2,1-2H3/t21-/m1/s1
InChIKeyHSYYVIJYVPBYQH-OAQYLSRUSA-N
MW352.48 g/mol
LogP4.40
Rot. Bonds6

About benzyl N-methyl-N-[(1S)-1-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamate

benzyl N-methyl-N-[(1S)-1-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamate (PubChem CID 7022446) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is benzyl N-methyl-N-[(1S)-1-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-methyl-N-[(1S)-1-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamate
PubChem CID7022446
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Namebenzyl N-methyl-N-[(1S)-1-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamate
SMILESCc1ccc([C@@H](CN2CCCC2)N(C)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C22H28N2O2/c1-18-10-12-20(13-11-18)21(16-24-14-6-7-15-24)23(2)22(25)26-17-19-8-4-3-5-9-19/h3-5,8-13,21H,6-7,14-17H2,1-2H3/t21-/m1/s1
InChIKeyHSYYVIJYVPBYQH-OAQYLSRUSA-N
XLogP4.40
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-methyl-N-[1-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamate
CID 2760536
benzyl N-[(1S)-1-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-N-methylcarbamate
CID 7022442
benzyl N-[(1S)-1-(2H-indol-3-yl)-2-pyrrolidin-1-ylethyl]-N-methylcarbamate
CID 97295322
benzyl N-methyl-N-(3-methyl-1-pyrrolidin-1-ylpentan-2-yl)carbamate
CID 4712732
benzyl N-(3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl)-N-methylcarbamate
CID 2758653
N-methyl-2-phenyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide
CID 3298213
N-methyl-2-phenyl-N-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
CID 86268656
N-methyl-2-phenyl-N-[(1S)-1-phenyl-2-piperidin-1-ylethyl]acetamide
CID 86268866
ethane;N-methyl-2-phenyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
CID 91275660
N-methyl-2-(3-methylphenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
CID 118927562
benzyl N-[(1S)-1-(4-chlorophenyl)-2-pyrrolidin-1-ium-1-ylethyl]-N-methylcarbamate
CID 7022437
benzyl N-methyl-N-[1-(1-methylpiperidin-4-yl)-3-pyrrolidin-1-ylpropan-2-yl]carbamate
CID 2769576

Frequently Asked Questions

What is the IUPAC name of benzyl N-methyl-N-[(1S)-1-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamate?
The IUPAC name of benzyl N-methyl-N-[(1S)-1-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamate (CID 7022446) is benzyl N-methyl-N-[(1S)-1-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamate.
What is the SMILES notation for benzyl N-methyl-N-[(1S)-1-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamate?
The canonical SMILES for benzyl N-methyl-N-[(1S)-1-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamate is Cc1ccc([C@@H](CN2CCCC2)N(C)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-methyl-N-[(1S)-1-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamate?
The InChIKey is HSYYVIJYVPBYQH-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-18-10-12-20(13-11-18)21(16-24-14-6-7-15-24)23(2)22(25)26-17-19-8-4-3-5-9-19/h3-5,8-13,21H,6-7,14-17H2,1-2H3/t21-/m1/s1.
What are the key properties of benzyl N-methyl-N-[(1S)-1-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamate?
benzyl N-methyl-N-[(1S)-1-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamate has a molecular weight of 352.48 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-methyl-N-[(1S)-1-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamate is sourced from PubChem (CID 7022446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).