tert-butyl N-(1-benzoylpyrrolidin-3-yl)-N-methylcarbamate

C17H24N2O3 — CID 71862110

IUPACtert-butyl N-(1-benzoylpyrrolidin-3-yl)-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCN(C(=O)c2ccccc2)C1
InChIInChI=1S/C17H24N2O3/c1-17(2,3)22-16(21)18(4)14-10-11-19(12-14)15(20)13-8-6-5-7-9-13/h5-9,14H,10-12H2,1-4H3
InChIKeyDWYOEESSCODORO-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.77
Rot. Bonds2

About tert-butyl N-(1-benzoylpyrrolidin-3-yl)-N-methylcarbamate

tert-butyl N-(1-benzoylpyrrolidin-3-yl)-N-methylcarbamate (PubChem CID 71862110) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is tert-butyl N-(1-benzoylpyrrolidin-3-yl)-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(1-benzoylpyrrolidin-3-yl)-N-methylcarbamate
PubChem CID71862110
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Nametert-butyl N-(1-benzoylpyrrolidin-3-yl)-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCN(C(=O)c2ccccc2)C1
InChIInChI=1S/C17H24N2O3/c1-17(2,3)22-16(21)18(4)14-10-11-19(12-14)15(20)13-8-6-5-7-9-13/h5-9,14H,10-12H2,1-4H3
InChIKeyDWYOEESSCODORO-UHFFFAOYSA-N
XLogP2.77
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 58940619
benzyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 46835598
tert-butyl N-methyl-N-[1-(3-methylfuran-2-carbonyl)pyrrolidin-3-yl]carbamate
CID 71862106
tert-butyl N-[[(3R)-1-benzoylpiperidin-3-yl]methyl]-N-methylcarbamate
CID 94806593
4-[3-(dimethylamino)pyrrolidine-1-carbonyl]benzoic acid
CID 63175136
tert-butyl N-[1-(1,3-benzodioxole-5-carbonyl)piperidin-3-yl]-N-methylcarbamate
CID 71646916
[(3S)-3-[(1-tert-butylazetidin-3-yl)-methylamino]pyrrolidin-1-yl]-phenylmethanone
CID 141333616
tert-butyl N-[(3R)-1-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 176731508
tert-butyl N-[(3S)-1-(2-chloropyridine-3-carbonyl)piperidin-3-yl]-N-methylcarbamate
CID 97166802
tert-butyl N-methyl-N-[(3R)-1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]carbamate
CID 97166798
tert-butyl N-[(3R)-1-(2-chloroacetyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 66566130
(4-tert-butylphenyl)-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 121450401

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-benzoylpyrrolidin-3-yl)-N-methylcarbamate?
The IUPAC name of tert-butyl N-(1-benzoylpyrrolidin-3-yl)-N-methylcarbamate (CID 71862110) is tert-butyl N-(1-benzoylpyrrolidin-3-yl)-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-(1-benzoylpyrrolidin-3-yl)-N-methylcarbamate?
The canonical SMILES for tert-butyl N-(1-benzoylpyrrolidin-3-yl)-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1CCN(C(=O)c2ccccc2)C1.
What is the InChIKey of tert-butyl N-(1-benzoylpyrrolidin-3-yl)-N-methylcarbamate?
The InChIKey is DWYOEESSCODORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-17(2,3)22-16(21)18(4)14-10-11-19(12-14)15(20)13-8-6-5-7-9-13/h5-9,14H,10-12H2,1-4H3.
What are the key properties of tert-butyl N-(1-benzoylpyrrolidin-3-yl)-N-methylcarbamate?
tert-butyl N-(1-benzoylpyrrolidin-3-yl)-N-methylcarbamate has a molecular weight of 304.39 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-benzoylpyrrolidin-3-yl)-N-methylcarbamate is sourced from PubChem (CID 71862110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).