tert-butyl N-[[4-[[(3S)-3-(dimethylcarbamoyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-N-methylcarbamate

C21H33N3O3 — CID 124565876

IUPACtert-butyl N-[[4-[[(3S)-3-(dimethylcarbamoyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-N-methylcarbamate
SMILESCN(C)C(=O)[C@H]1CCN(Cc2ccc(CN(C)C(=O)OC(C)(C)C)cc2)C1
InChIInChI=1S/C21H33N3O3/c1-21(2,3)27-20(26)23(6)13-16-7-9-17(10-8-16)14-24-12-11-18(15-24)19(25)22(4)5/h7-10,18H,11-15H2,1-6H3/t18-/m0/s1
InChIKeyXXEQZEWGWXQWQG-SFHVURJKSA-N
MW375.51 g/mol
LogP2.96
Rot. Bonds5

About tert-butyl N-[[4-[[(3S)-3-(dimethylcarbamoyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-N-methylcarbamate

tert-butyl N-[[4-[[(3S)-3-(dimethylcarbamoyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-N-methylcarbamate (PubChem CID 124565876) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is tert-butyl N-[[4-[[(3S)-3-(dimethylcarbamoyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[[(3S)-3-(dimethylcarbamoyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-N-methylcarbamate
PubChem CID124565876
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC Nametert-butyl N-[[4-[[(3S)-3-(dimethylcarbamoyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-N-methylcarbamate
SMILESCN(C)C(=O)[C@H]1CCN(Cc2ccc(CN(C)C(=O)OC(C)(C)C)cc2)C1
InChIInChI=1S/C21H33N3O3/c1-21(2,3)27-20(26)23(6)13-16-7-9-17(10-8-16)14-24-12-11-18(15-24)19(25)22(4)5/h7-10,18H,11-15H2,1-6H3/t18-/m0/s1
InChIKeyXXEQZEWGWXQWQG-SFHVURJKSA-N
XLogP2.96
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[[4-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]phenyl]methyl]-N-methylcarbamate
CID 124567167
N,N-dimethyl-1-[[4-(methylaminomethyl)phenyl]methyl]pyrrolidine-3-carboxamide;dihydrochloride
CID 67217657
tert-butyl N-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-N-methylcarbamate
CID 86339983
tert-butyl (3R)-1-benzylpyrrolidine-3-carboxylate
CID 53487886
4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
CID 22450242
N,N-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide
CID 86869704
1-[(4-aminophenyl)methyl]-N,N-dimethylpiperidine-4-carboxamide
CID 69105973
(3S)-1-[(4-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 38105345
N-benzyl-1-[(4-ethylphenyl)methyl]-N-methylpiperidine-3-carboxamide;oxalic acid
CID 90483616
N,N-dimethyl-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidine-3-carboxamide
CID 110244182
N-benzyl-1-[(4-chlorophenyl)methyl]-N-methylpiperidine-4-carboxamide
CID 1076471
N-benzyl-N-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide;hydrochloride
CID 131709262

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[(3S)-3-(dimethylcarbamoyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[4-[[(3S)-3-(dimethylcarbamoyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-N-methylcarbamate (CID 124565876) is tert-butyl N-[[4-[[(3S)-3-(dimethylcarbamoyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[4-[[(3S)-3-(dimethylcarbamoyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[4-[[(3S)-3-(dimethylcarbamoyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-N-methylcarbamate is CN(C)C(=O)[C@H]1CCN(Cc2ccc(CN(C)C(=O)OC(C)(C)C)cc2)C1.
What is the InChIKey of tert-butyl N-[[4-[[(3S)-3-(dimethylcarbamoyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-N-methylcarbamate?
The InChIKey is XXEQZEWGWXQWQG-SFHVURJKSA-N. The full InChI is InChI=1S/C21H33N3O3/c1-21(2,3)27-20(26)23(6)13-16-7-9-17(10-8-16)14-24-12-11-18(15-24)19(25)22(4)5/h7-10,18H,11-15H2,1-6H3/t18-/m0/s1.
What are the key properties of tert-butyl N-[[4-[[(3S)-3-(dimethylcarbamoyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-N-methylcarbamate?
tert-butyl N-[[4-[[(3S)-3-(dimethylcarbamoyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-N-methylcarbamate has a molecular weight of 375.51 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[[(3S)-3-(dimethylcarbamoyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-N-methylcarbamate is sourced from PubChem (CID 124565876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).