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

C12H22N2O4 — CID 131844996

IUPACmethyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1(CNC(=O)OC(C)(C)C)CCNC1
InChIInChI=1S/C12H22N2O4/c1-11(2,3)18-10(16)14-8-12(9(15)17-4)5-6-13-7-12/h13H,5-8H2,1-4H3,(H,14,16)
InChIKeyOMNIQRNOMDFDQB-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.66
Rot. Bonds3

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

methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate (PubChem CID 131844996) 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-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate
PubChem CID131844996
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Namemethyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1(CNC(=O)OC(C)(C)C)CCNC1
InChIInChI=1S/C12H22N2O4/c1-11(2,3)18-10(16)14-8-12(9(15)17-4)5-6-13-7-12/h13H,5-8H2,1-4H3,(H,14,16)
InChIKeyOMNIQRNOMDFDQB-UHFFFAOYSA-N
XLogP0.66
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 4-((((tert-butoxy)carbonyl)amino)methyl)piperidine-4-carboxylate
CID 117100495
2-Tert-butyl 8-methyl 2,6-diazaspiro[3.4]octane-2,8-dicarboxylate
CID 121207767
1-[(Tert-butoxy)carbonyl]-3-({[(tert-butoxy)carbonyl]amino}methyl)pyrrolidine-3-carboxylic acid
CID 129949265
rac-methyl (3R,4R)-4-((((tert-butoxy)carbonyl)amino)methyl)pyrrolidine-3-carboxylate hydrochloride
CID 136589522
4-({[(Tert-butoxy)carbonyl]amino}methyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 138046196
6-Tert-butyl 8-methyl 2,6-diazaspiro(3.4)octane-6,8-dicarboxylate hydrochloride
CID 166000113
1-Tert-butyl 3-methyl 3-methylpyrrolidine-1,3-dicarboxylate
CID 11334004
4-{[tert-Butoxy(hydroxy)methylidene]amino}-2,2-dimethylbutanoate
CID 40424792
rac-methyl (3R,4R)-4-({[(tert-butoxy)carbonyl]amino}methyl)pyrrolidine-3-carboxylate
CID 105532702
Methyl 4-({[(tert-butoxy)carbonyl]amino}methyl)-3-fluoropyrrolidine-3-carboxylate
CID 138008231
rac-methyl (3R,4R)-4-({[(tert-butoxy)carbonyl]amino}methyl)-3-fluoropyrrolidine-3-carboxylate
CID 138040333
2-(tert-Butyl) 8-methyl (S)-8-fluoro-2,6-diazaspiro[3.4]octane-2,8-dicarboxylate
CID 155895639

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate (CID 131844996) is methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate is COC(=O)C1(CNC(=O)OC(C)(C)C)CCNC1.
What is the InChIKey of methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate?
The InChIKey is OMNIQRNOMDFDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-11(2,3)18-10(16)14-8-12(9(15)17-4)5-6-13-7-12/h13H,5-8H2,1-4H3,(H,14,16).
What are the key properties of methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate?
methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate has a molecular weight of 258.32 g/mol, XLogP of 0.66, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 131844996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).