tert-butyl N-cyclopropyl-N-[[1-(2-phenylethyl)pyrrolidin-1-ium-1-yl]methyl]carbamate

C21H33N2O2+ — CID 70100725

IUPACtert-butyl N-cyclopropyl-N-[[1-(2-phenylethyl)pyrrolidin-1-ium-1-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(C[N+]1(CCc2ccccc2)CCCC1)C1CC1
InChIInChI=1S/C21H33N2O2/c1-21(2,3)25-20(24)22(19-11-12-19)17-23(14-7-8-15-23)16-13-18-9-5-4-6-10-18/h4-6,9-10,19H,7-8,11-17H2,1-3H3/q+1
InChIKeyMHUAWOFJZDVABQ-UHFFFAOYSA-N
MW345.51 g/mol
LogP4.20
Rot. Bonds6

About tert-butyl N-cyclopropyl-N-[[1-(2-phenylethyl)pyrrolidin-1-ium-1-yl]methyl]carbamate

tert-butyl N-cyclopropyl-N-[[1-(2-phenylethyl)pyrrolidin-1-ium-1-yl]methyl]carbamate (PubChem CID 70100725) has the molecular formula C21H33N2O2+ and a molecular weight of 345.51 g/mol. Its IUPAC name is tert-butyl N-cyclopropyl-N-[[1-(2-phenylethyl)pyrrolidin-1-ium-1-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-cyclopropyl-N-[[1-(2-phenylethyl)pyrrolidin-1-ium-1-yl]methyl]carbamate
PubChem CID70100725
Molecular FormulaC21H33N2O2+
Molecular Weight345.51 g/mol
Exact Mass345.25
IUPAC Nametert-butyl N-cyclopropyl-N-[[1-(2-phenylethyl)pyrrolidin-1-ium-1-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(C[N+]1(CCc2ccccc2)CCCC1)C1CC1
InChIInChI=1S/C21H33N2O2/c1-21(2,3)25-20(24)22(19-11-12-19)17-23(14-7-8-15-23)16-13-18-9-5-4-6-10-18/h4-6,9-10,19H,7-8,11-17H2,1-3H3/q+1
InChIKeyMHUAWOFJZDVABQ-UHFFFAOYSA-N
XLogP4.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.51
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-cyclopropyl-N-[[1-(2-phenylethyl)pyrrolidin-1-ium-1-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-cyclopropyl-N-[[1-(2-phenylethyl)pyrrolidin-1-ium-1-yl]methyl]carbamate (CID 70100725) is tert-butyl N-cyclopropyl-N-[[1-(2-phenylethyl)pyrrolidin-1-ium-1-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-cyclopropyl-N-[[1-(2-phenylethyl)pyrrolidin-1-ium-1-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-cyclopropyl-N-[[1-(2-phenylethyl)pyrrolidin-1-ium-1-yl]methyl]carbamate is CC(C)(C)OC(=O)N(C[N+]1(CCc2ccccc2)CCCC1)C1CC1.
What is the InChIKey of tert-butyl N-cyclopropyl-N-[[1-(2-phenylethyl)pyrrolidin-1-ium-1-yl]methyl]carbamate?
The InChIKey is MHUAWOFJZDVABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N2O2/c1-21(2,3)25-20(24)22(19-11-12-19)17-23(14-7-8-15-23)16-13-18-9-5-4-6-10-18/h4-6,9-10,19H,7-8,11-17H2,1-3H3/q+1.
What are the key properties of tert-butyl N-cyclopropyl-N-[[1-(2-phenylethyl)pyrrolidin-1-ium-1-yl]methyl]carbamate?
tert-butyl N-cyclopropyl-N-[[1-(2-phenylethyl)pyrrolidin-1-ium-1-yl]methyl]carbamate has a molecular weight of 345.51 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-cyclopropyl-N-[[1-(2-phenylethyl)pyrrolidin-1-ium-1-yl]methyl]carbamate is sourced from PubChem (CID 70100725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).