methyl (2S)-1-[1-(tert-butylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxylate

C13H24N2O3 — CID 129133775

IUPACmethyl (2S)-1-[1-(tert-butylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(C)C(=O)NC(C)(C)C
InChIInChI=1S/C13H24N2O3/c1-9(11(16)14-13(2,3)4)15-8-6-7-10(15)12(17)18-5/h9-10H,6-8H2,1-5H3,(H,14,16)/t9?,10-/m0/s1
InChIKeyYARXUCQHGOEEPD-AXDSSHIGSA-N
MW256.35 g/mol
LogP0.93
Rot. Bonds3

About methyl (2S)-1-[1-(tert-butylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxylate

methyl (2S)-1-[1-(tert-butylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxylate (PubChem CID 129133775) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is methyl (2S)-1-[1-(tert-butylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[1-(tert-butylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxylate
PubChem CID129133775
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Namemethyl (2S)-1-[1-(tert-butylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(C)C(=O)NC(C)(C)C
InChIInChI=1S/C13H24N2O3/c1-9(11(16)14-13(2,3)4)15-8-6-7-10(15)12(17)18-5/h9-10H,6-8H2,1-5H3,(H,14,16)/t9?,10-/m0/s1
InChIKeyYARXUCQHGOEEPD-AXDSSHIGSA-N
XLogP0.93
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[1-(tert-butylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxylate
CID 62028386
methyl (2R)-1-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]piperidine-2-carboxylate
CID 115537909
ethyl 1-[1-(tert-butylamino)-1-oxopropan-2-yl]piperidine-2-carboxylate
CID 78913541
methyl (2S)-1-[(2S,3S)-1-(tert-butylamino)-3,5-dimethyl-1-oxohexan-2-yl]pyrrolidine-2-carboxylate;sulfane
CID 158631553
methyl (2S)-1-[(2S,3S)-1-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]pyrrolidine-2-carboxylate
CID 138461684
methyl (2R)-1-[1-oxo-1-(propylamino)propan-2-yl]piperidine-2-carboxylate
CID 115537824
methyl 1-[1-(tert-butylamino)-1-oxopropan-2-yl]piperidine-4-carboxylate
CID 60676690
tert-butyl (2R)-1-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxylate
CID 115537691
tert-butyl (2S)-1-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxylate
CID 115537272
methyl 1-[1-oxo-1-(pentylamino)propan-2-yl]piperidine-2-carboxylate
CID 115536975
methyl 1-(1-ethoxy-1-oxopropan-2-yl)piperidine-2-carboxylate
CID 115536932
tert-butyl (2R)-1-[1-(butylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxylate
CID 115537692

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[1-(tert-butylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[1-(tert-butylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxylate (CID 129133775) is methyl (2S)-1-[1-(tert-butylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[1-(tert-butylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[1-(tert-butylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(C)C(=O)NC(C)(C)C.
What is the InChIKey of methyl (2S)-1-[1-(tert-butylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxylate?
The InChIKey is YARXUCQHGOEEPD-AXDSSHIGSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-9(11(16)14-13(2,3)4)15-8-6-7-10(15)12(17)18-5/h9-10H,6-8H2,1-5H3,(H,14,16)/t9?,10-/m0/s1.
What are the key properties of methyl (2S)-1-[1-(tert-butylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[1-(tert-butylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxylate has a molecular weight of 256.35 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[1-(tert-butylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 129133775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).