methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate

C12H22N2O4 — CID 170984745

IUPACmethyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCC(CNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H22N2O4/c1-12(2,3)18-10(15)13-7-9-5-6-14(8-9)11(16)17-4/h9H,5-8H2,1-4H3,(H,13,15)
InChIKeyARFHHUPUAADPNI-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.60
Rot. Bonds2

About methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate

methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate (PubChem CID 170984745) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate
PubChem CID170984745
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Namemethyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCC(CNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H22N2O4/c1-12(2,3)18-10(15)13-7-9-5-6-14(8-9)11(16)17-4/h9H,5-8H2,1-4H3,(H,13,15)
InChIKeyARFHHUPUAADPNI-UHFFFAOYSA-N
XLogP1.60
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidine-1-carboxylate
CID 141463922
tert-butyl N-[(1-acetylpyrrolidin-3-yl)methyl]carbamate
CID 86648179
tert-butyl N-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]methyl]carbamate
CID 178119540
tert-butyl 3-[[(3-methoxy-3-methylbutyl)amino]methyl]pyrrolidine-1-carboxylate
CID 107242498
tert-butyl (3R)-3-[[(2-aminoacetyl)amino]methyl]pyrrolidine-1-carboxylate
CID 96551831
tert-butyl N-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]carbamate
CID 70878490
methyl (3R)-3-[(methylcarbamoylamino)methyl]pyrrolidine-1-carboxylate
CID 59006518
tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
tert-butyl N-[[1-(2-adamantylcarbamoyl)pyrrolidin-3-yl]methyl]carbamate
CID 77483874
tert-butyl N-[[(3S)-1-[2-(2-adamantyl)acetyl]pyrrolidin-3-yl]methyl]carbamate
CID 58254849
2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]acetic acid
CID 66566396
tert-butyl N-[[(3R)-1-(2-hydroxy-2-methylpropyl)pyrrolidin-3-yl]methyl]carbamate
CID 124606498

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate (CID 170984745) is methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate is COC(=O)N1CCC(CNC(=O)OC(C)(C)C)C1.
What is the InChIKey of methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is ARFHHUPUAADPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-12(2,3)18-10(15)13-7-9-5-6-14(8-9)11(16)17-4/h9H,5-8H2,1-4H3,(H,13,15).
What are the key properties of methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate?
methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 258.32 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 170984745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).