ethane;[(2R,5R)-5-ethyl-5-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methyl N,N-dimethylcarbamate

C14H30N2O3 — CID 169182516

IUPACethane;[(2R,5R)-5-ethyl-5-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methyl N,N-dimethylcarbamate
SMILESCC.CC[C@]1(CO)CC[C@H](COC(=O)N(C)C)N1C
InChIInChI=1S/C12H24N2O3.C2H6/c1-5-12(9-15)7-6-10(14(12)4)8-17-11(16)13(2)3;1-2/h10,15H,5-9H2,1-4H3;1-2H3/t10-,12-;/m1./s1
InChIKeyWAYUDONRLIBLRI-MHDYBILJSA-N
MW274.40 g/mol
LogP1.95
Rot. Bonds4

About ethane;[(2R,5R)-5-ethyl-5-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methyl N,N-dimethylcarbamate

ethane;[(2R,5R)-5-ethyl-5-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methyl N,N-dimethylcarbamate (PubChem CID 169182516) has the molecular formula C14H30N2O3 and a molecular weight of 274.40 g/mol. Its IUPAC name is ethane;[(2R,5R)-5-ethyl-5-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methyl N,N-dimethylcarbamate.

Molecular Properties

Compound Nameethane;[(2R,5R)-5-ethyl-5-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methyl N,N-dimethylcarbamate
PubChem CID169182516
Molecular FormulaC14H30N2O3
Molecular Weight274.40 g/mol
Exact Mass274.23
IUPAC Nameethane;[(2R,5R)-5-ethyl-5-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methyl N,N-dimethylcarbamate
SMILESCC.CC[C@]1(CO)CC[C@H](COC(=O)N(C)C)N1C
InChIInChI=1S/C12H24N2O3.C2H6/c1-5-12(9-15)7-6-10(14(12)4)8-17-11(16)13(2)3;1-2/h10,15H,5-9H2,1-4H3;1-2H3/t10-,12-;/m1./s1
InChIKeyWAYUDONRLIBLRI-MHDYBILJSA-N
XLogP1.95
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(dimethylcarbamoyloxymethyl)azetidine-1-carboxylic acid
CID 126643615
[(3S,8S)-8-methyl-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate
CID 170374647
cyclobutylmethyl N,N-dimethylcarbamate
CID 142239565
(1R,5S)-6-(dimethylcarbamoyloxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 134346978
[(3S,8R)-8-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-decyl-N-methylcarbamate
CID 175977717
cyclohexylmethyl N,N-dimethylcarbamate
CID 12696074
[(1S,2R)-2-aminocyclopropyl]methyl N,N-dimethylcarbamate
CID 122191908
2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl N,N-dimethylcarbamate;O-methylhydroxylamine
CID 168906581
ethane;(2-ethyl-1-methylpyrrolidin-2-yl)methanol
CID 170726282
2-(methoxymethyl)-N,N,1-trimethyl-1,8-diazaspiro[4.5]decane-8-carboxamide
CID 133140590
[2-(aminomethyl)cyclohexyl]methyl N,N-dimethylcarbamate
CID 79337568
[(2S)-pyrrolidin-2-yl]methyl N,N-dimethylcarbamate
CID 90890613

Frequently Asked Questions

What is the IUPAC name of ethane;[(2R,5R)-5-ethyl-5-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methyl N,N-dimethylcarbamate?
The IUPAC name of ethane;[(2R,5R)-5-ethyl-5-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methyl N,N-dimethylcarbamate (CID 169182516) is ethane;[(2R,5R)-5-ethyl-5-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methyl N,N-dimethylcarbamate.
What is the SMILES notation for ethane;[(2R,5R)-5-ethyl-5-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methyl N,N-dimethylcarbamate?
The canonical SMILES for ethane;[(2R,5R)-5-ethyl-5-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methyl N,N-dimethylcarbamate is CC.CC[C@]1(CO)CC[C@H](COC(=O)N(C)C)N1C.
What is the InChIKey of ethane;[(2R,5R)-5-ethyl-5-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methyl N,N-dimethylcarbamate?
The InChIKey is WAYUDONRLIBLRI-MHDYBILJSA-N. The full InChI is InChI=1S/C12H24N2O3.C2H6/c1-5-12(9-15)7-6-10(14(12)4)8-17-11(16)13(2)3;1-2/h10,15H,5-9H2,1-4H3;1-2H3/t10-,12-;/m1./s1.
What are the key properties of ethane;[(2R,5R)-5-ethyl-5-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methyl N,N-dimethylcarbamate?
ethane;[(2R,5R)-5-ethyl-5-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methyl N,N-dimethylcarbamate has a molecular weight of 274.40 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[(2R,5R)-5-ethyl-5-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methyl N,N-dimethylcarbamate is sourced from PubChem (CID 169182516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).