tert-butyl (2R)-2-methyl-1-(2-phenylethylcarbamoyl)pyrrolidin-1-ium-1-carboxylate

C19H29N2O3+ — CID 57018676

IUPACtert-butyl (2R)-2-methyl-1-(2-phenylethylcarbamoyl)pyrrolidin-1-ium-1-carboxylate
SMILESC[C@@H]1CCC[N+]1(C(=O)NCCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H28N2O3/c1-15-9-8-14-21(15,18(23)24-19(2,3)4)17(22)20-13-12-16-10-6-5-7-11-16/h5-7,10-11,15H,8-9,12-14H2,1-4H3/p+1/t15-,21?/m1/s1
InChIKeyVDAUFEJFNNVALO-RBFZIWAESA-O
MW333.45 g/mol
LogP3.87
Rot. Bonds3

About tert-butyl (2R)-2-methyl-1-(2-phenylethylcarbamoyl)pyrrolidin-1-ium-1-carboxylate

tert-butyl (2R)-2-methyl-1-(2-phenylethylcarbamoyl)pyrrolidin-1-ium-1-carboxylate (PubChem CID 57018676) has the molecular formula C19H29N2O3+ and a molecular weight of 333.45 g/mol. Its IUPAC name is tert-butyl (2R)-2-methyl-1-(2-phenylethylcarbamoyl)pyrrolidin-1-ium-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-methyl-1-(2-phenylethylcarbamoyl)pyrrolidin-1-ium-1-carboxylate
PubChem CID57018676
Molecular FormulaC19H29N2O3+
Molecular Weight333.45 g/mol
Exact Mass333.22
IUPAC Nametert-butyl (2R)-2-methyl-1-(2-phenylethylcarbamoyl)pyrrolidin-1-ium-1-carboxylate
SMILESC[C@@H]1CCC[N+]1(C(=O)NCCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H28N2O3/c1-15-9-8-14-21(15,18(23)24-19(2,3)4)17(22)20-13-12-16-10-6-5-7-11-16/h5-7,10-11,15H,8-9,12-14H2,1-4H3/p+1/t15-,21?/m1/s1
InChIKeyVDAUFEJFNNVALO-RBFZIWAESA-O
XLogP3.87
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 2-(phenethylcarbamoyl)pyrrolidine-1-carboxylate
CID 664250
(S)-tert-Butyl (1-amino-3-phenylpropan-2-yl)carbamate
CID 10422234
N-[(1-phenylpropan-2-yl)carbamoyl]acetamide
CID 3745242
2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]-N-(4-phenylbutan-2-yl)acetamide
CID 4876963
tert-butyl N-[9-[[1-(2-phenylethyl)piperidin-4-yl]amino]nonyl]carbamate
CID 53318204
tert-butyl N-[7-[[1-(2-phenylethyl)piperidin-4-yl]amino]heptyl]carbamate
CID 53319561
tert-butyl N-[6-[[1-(2-phenylethyl)piperidin-4-yl]amino]hexyl]carbamate
CID 53320856
tert-butyl N-[12-[[1-(2-phenylethyl)piperidin-4-yl]amino]dodecyl]carbamate
CID 53324837
tert-butyl N-[8-[[1-(2-phenylethyl)piperidin-4-yl]amino]octyl]carbamate
CID 53326110
5-methyl-2-oxo-4-phenyl-N-(4-phenylbutyl)-1,3-oxazole-3-carboxamide
CID 162644438
2-oxo-N-[4-oxo-4-(2-phenylethylamino)butyl]pyrrolidine-1-carboxamide
CID 90025023
rac-tert-butyl (3R,4S)-3-amino-4-phenylpyrrolidine-1-carboxylate
CID 17749745

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-methyl-1-(2-phenylethylcarbamoyl)pyrrolidin-1-ium-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-methyl-1-(2-phenylethylcarbamoyl)pyrrolidin-1-ium-1-carboxylate (CID 57018676) is tert-butyl (2R)-2-methyl-1-(2-phenylethylcarbamoyl)pyrrolidin-1-ium-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-methyl-1-(2-phenylethylcarbamoyl)pyrrolidin-1-ium-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-methyl-1-(2-phenylethylcarbamoyl)pyrrolidin-1-ium-1-carboxylate is C[C@@H]1CCC[N+]1(C(=O)NCCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-methyl-1-(2-phenylethylcarbamoyl)pyrrolidin-1-ium-1-carboxylate?
The InChIKey is VDAUFEJFNNVALO-RBFZIWAESA-O. The full InChI is InChI=1S/C19H28N2O3/c1-15-9-8-14-21(15,18(23)24-19(2,3)4)17(22)20-13-12-16-10-6-5-7-11-16/h5-7,10-11,15H,8-9,12-14H2,1-4H3/p+1/t15-,21?/m1/s1.
What are the key properties of tert-butyl (2R)-2-methyl-1-(2-phenylethylcarbamoyl)pyrrolidin-1-ium-1-carboxylate?
tert-butyl (2R)-2-methyl-1-(2-phenylethylcarbamoyl)pyrrolidin-1-ium-1-carboxylate has a molecular weight of 333.45 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-methyl-1-(2-phenylethylcarbamoyl)pyrrolidin-1-ium-1-carboxylate is sourced from PubChem (CID 57018676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).