benzyl N-(3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl)-N-methylcarbamate

C19H30N2O2 — CID 2758653

IUPACbenzyl N-(3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl)-N-methylcarbamate
SMILESCN(C(=O)OCc1ccccc1)C(CN1CCCC1)C(C)(C)C
InChIInChI=1S/C19H30N2O2/c1-19(2,3)17(14-21-12-8-9-13-21)20(4)18(22)23-15-16-10-6-5-7-11-16/h5-7,10-11,17H,8-9,12-15H2,1-4H3
InChIKeyAXKMZANHFOJKST-UHFFFAOYSA-N
MW318.46 g/mol
LogP3.77
Rot. Bonds5

About benzyl N-(3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl)-N-methylcarbamate

benzyl N-(3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl)-N-methylcarbamate (PubChem CID 2758653) has the molecular formula C19H30N2O2 and a molecular weight of 318.46 g/mol. Its IUPAC name is benzyl N-(3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl)-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-(3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl)-N-methylcarbamate
PubChem CID2758653
Molecular FormulaC19H30N2O2
Molecular Weight318.46 g/mol
Exact Mass318.23
IUPAC Namebenzyl N-(3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl)-N-methylcarbamate
SMILESCN(C(=O)OCc1ccccc1)C(CN1CCCC1)C(C)(C)C
InChIInChI=1S/C19H30N2O2/c1-19(2,3)17(14-21-12-8-9-13-21)20(4)18(22)23-15-16-10-6-5-7-11-16/h5-7,10-11,17H,8-9,12-15H2,1-4H3
InChIKeyAXKMZANHFOJKST-UHFFFAOYSA-N
XLogP3.77
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-methyl-N-(3-methyl-1-pyrrolidin-1-ylpentan-2-yl)carbamate
CID 4712732
benzyl N-methyl-N-[1-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamate
CID 2760536
benzyl N-methyl-N-[(1S)-1-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamate
CID 7022446
benzyl N-[(1S)-1-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-N-methylcarbamate
CID 7022442
benzyl N-(3,3-dimethylbutan-2-yl)-N-methylcarbamate
CID 130159197
benzyl N-methyl-N-[1-(1-methylpiperidin-4-yl)-3-pyrrolidin-1-ylpropan-2-yl]carbamate
CID 2769576
benzyl N-[(1S)-1-(2H-indol-3-yl)-2-pyrrolidin-1-ylethyl]-N-methylcarbamate
CID 97295322
benzyl 3-(azocan-1-yl)-2-methylpropanoate
CID 106484232
benzyl 3-amino-3-hydroxy-2-(piperidin-1-ylmethyl)propanoate
CID 154447907
benzyl N-[(1S)-1-cyclopentyl-2-oxopropyl]-N-methylcarbamate
CID 167560867
(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid
CID 159754279
(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid
CID 11689460

Frequently Asked Questions

What is the IUPAC name of benzyl N-(3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl)-N-methylcarbamate?
The IUPAC name of benzyl N-(3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl)-N-methylcarbamate (CID 2758653) is benzyl N-(3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl)-N-methylcarbamate.
What is the SMILES notation for benzyl N-(3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl)-N-methylcarbamate?
The canonical SMILES for benzyl N-(3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl)-N-methylcarbamate is CN(C(=O)OCc1ccccc1)C(CN1CCCC1)C(C)(C)C.
What is the InChIKey of benzyl N-(3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl)-N-methylcarbamate?
The InChIKey is AXKMZANHFOJKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O2/c1-19(2,3)17(14-21-12-8-9-13-21)20(4)18(22)23-15-16-10-6-5-7-11-16/h5-7,10-11,17H,8-9,12-15H2,1-4H3.
What are the key properties of benzyl N-(3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl)-N-methylcarbamate?
benzyl N-(3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl)-N-methylcarbamate has a molecular weight of 318.46 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl)-N-methylcarbamate is sourced from PubChem (CID 2758653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).