[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl] 1-methylpyrrolidine-2-carboxylate

C13H22N2O5 — CID 175021040

IUPAC[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl] 1-methylpyrrolidine-2-carboxylate
SMILESCN1CCCC1C(=O)OC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C13H22N2O5/c1-13(2,3)20-12(18)14-8-10(16)19-11(17)9-6-5-7-15(9)4/h9H,5-8H2,1-4H3,(H,14,18)
InChIKeyMKXRZTYOKCGJGP-UHFFFAOYSA-N
MW286.33 g/mol
LogP0.68
Rot. Bonds3

About [2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl] 1-methylpyrrolidine-2-carboxylate

[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl] 1-methylpyrrolidine-2-carboxylate (PubChem CID 175021040) has the molecular formula C13H22N2O5 and a molecular weight of 286.33 g/mol. Its IUPAC name is [2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl] 1-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl] 1-methylpyrrolidine-2-carboxylate
PubChem CID175021040
Molecular FormulaC13H22N2O5
Molecular Weight286.33 g/mol
Exact Mass286.15
IUPAC Name[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl] 1-methylpyrrolidine-2-carboxylate
SMILESCN1CCCC1C(=O)OC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C13H22N2O5/c1-13(2,3)20-12(18)14-8-10(16)19-11(17)9-6-5-7-15(9)4/h9H,5-8H2,1-4H3,(H,14,18)
InChIKeyMKXRZTYOKCGJGP-UHFFFAOYSA-N
XLogP0.68
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 95973096
2,2-dimethylpropanoyl 1-methylpyrrolidine-2-carboxylate
CID 174702557
tert-butyl N-[(1-methylpiperidin-2-yl)methyl]carbamate
CID 62196160
methyl 1-methylpyrrolidine-2-carboxylate
CID 529062
(2S)-1-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 13091071
butyl (2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 118516527
tert-butyl N-[4-[(2S)-2-carbamoylpyrrolidin-1-yl]butyl]carbamate
CID 54459116
[2-[[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]carbamoyloxy]-2-methylpropyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 70944512
(2S)-1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]pyrrolidine-2-carboxylic acid
CID 175604221
[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidin-2-yl] hydrogen carbonate
CID 91309332
tert-butyl N-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]carbamate;propane
CID 142306619
tert-butyl N-[2-oxo-2-[2-(sulfanylmethyl)pyrrolidin-1-yl]ethyl]carbamate
CID 20623549

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl] 1-methylpyrrolidine-2-carboxylate?
The IUPAC name of [2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl] 1-methylpyrrolidine-2-carboxylate (CID 175021040) is [2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl] 1-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for [2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl] 1-methylpyrrolidine-2-carboxylate?
The canonical SMILES for [2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl] 1-methylpyrrolidine-2-carboxylate is CN1CCCC1C(=O)OC(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of [2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl] 1-methylpyrrolidine-2-carboxylate?
The InChIKey is MKXRZTYOKCGJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5/c1-13(2,3)20-12(18)14-8-10(16)19-11(17)9-6-5-7-15(9)4/h9H,5-8H2,1-4H3,(H,14,18).
What are the key properties of [2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl] 1-methylpyrrolidine-2-carboxylate?
[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl] 1-methylpyrrolidine-2-carboxylate has a molecular weight of 286.33 g/mol, XLogP of 0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl] 1-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 175021040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).