tert-butyl N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]carbamate;ethane;formic acid

C15H30N2O5 — CID 143037682

IUPACtert-butyl N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]carbamate;ethane;formic acid
SMILESCC.CC1CCCN1C(=O)CNC(=O)OC(C)(C)C.O=CO
InChIInChI=1S/C12H22N2O3.C2H6.CH2O2/c1-9-6-5-7-14(9)10(15)8-13-11(16)17-12(2,3)4;1-2;2-1-3/h9H,5-8H2,1-4H3,(H,13,16);1-2H3;1H,(H,2,3)
InChIKeyDRQFVGNZFGNDNM-UHFFFAOYSA-N
MW318.41 g/mol
LogP2.25
Rot. Bonds2

About tert-butyl N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]carbamate;ethane;formic acid

tert-butyl N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]carbamate;ethane;formic acid (PubChem CID 143037682) has the molecular formula C15H30N2O5 and a molecular weight of 318.41 g/mol. Its IUPAC name is tert-butyl N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]carbamate;ethane;formic acid.

Molecular Properties

Compound Nametert-butyl N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]carbamate;ethane;formic acid
PubChem CID143037682
Molecular FormulaC15H30N2O5
Molecular Weight318.41 g/mol
Exact Mass318.22
IUPAC Nametert-butyl N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]carbamate;ethane;formic acid
SMILESCC.CC1CCCN1C(=O)CNC(=O)OC(C)(C)C.O=CO
InChIInChI=1S/C12H22N2O3.C2H6.CH2O2/c1-9-6-5-7-14(9)10(15)8-13-11(16)17-12(2,3)4;1-2;2-1-3/h9H,5-8H2,1-4H3,(H,13,16);1-2H3;1H,(H,2,3)
InChIKeyDRQFVGNZFGNDNM-UHFFFAOYSA-N
XLogP2.25
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-(2-methylpyrrolidin-1-yl)-4-oxobutyl]carbamate
CID 67102250
tert-butyl (2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 95973096
[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidin-2-yl] hydrogen carbonate
CID 91309332
tert-butyl N-[2-oxo-2-[2-(sulfanylmethyl)pyrrolidin-1-yl]ethyl]carbamate
CID 20623549
(2S)-1-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 13091071
[2-[[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]carbamoyloxy]-2-methylpropyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 70944512
tert-butyl N-[2-[[(2R)-2-methylpiperidine-1-carbonyl]amino]ethyl]carbamate
CID 95321341
tert-butyl N-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]carbamate;propane
CID 142306619
methyl 3-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 143350904
tert-butyl N-[2-[(2S)-2-formyl-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamate
CID 59927086
butyl (2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 118516527
2-methyl-N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]propanamide
CID 145388256

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]carbamate;ethane;formic acid?
The IUPAC name of tert-butyl N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]carbamate;ethane;formic acid (CID 143037682) is tert-butyl N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]carbamate;ethane;formic acid.
What is the SMILES notation for tert-butyl N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]carbamate;ethane;formic acid?
The canonical SMILES for tert-butyl N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]carbamate;ethane;formic acid is CC.CC1CCCN1C(=O)CNC(=O)OC(C)(C)C.O=CO.
What is the InChIKey of tert-butyl N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]carbamate;ethane;formic acid?
The InChIKey is DRQFVGNZFGNDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3.C2H6.CH2O2/c1-9-6-5-7-14(9)10(15)8-13-11(16)17-12(2,3)4;1-2;2-1-3/h9H,5-8H2,1-4H3,(H,13,16);1-2H3;1H,(H,2,3).
What are the key properties of tert-butyl N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]carbamate;ethane;formic acid?
tert-butyl N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]carbamate;ethane;formic acid has a molecular weight of 318.41 g/mol, XLogP of 2.25, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]carbamate;ethane;formic acid is sourced from PubChem (CID 143037682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).