[(3S)-1-methylpyrrolidin-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C13H24N2O4 — CID 156835543

IUPAC[(3S)-1-methylpyrrolidin-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@H]1CCN(C)C1
InChIInChI=1S/C13H24N2O4/c1-9(14-12(17)19-13(2,3)4)11(16)18-10-6-7-15(5)8-10/h9-10H,6-8H2,1-5H3,(H,14,17)/t9-,10-/m0/s1
InChIKeyAUNIAHDUVAPOBR-UWVGGRQHSA-N
MW272.34 g/mol
LogP1.15
Rot. Bonds3

About [(3S)-1-methylpyrrolidin-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

[(3S)-1-methylpyrrolidin-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 156835543) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is [(3S)-1-methylpyrrolidin-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name[(3S)-1-methylpyrrolidin-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID156835543
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name[(3S)-1-methylpyrrolidin-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@H]1CCN(C)C1
InChIInChI=1S/C13H24N2O4/c1-9(14-12(17)19-13(2,3)4)11(16)18-10-6-7-15(5)8-10/h9-10H,6-8H2,1-5H3,(H,14,17)/t9-,10-/m0/s1
InChIKeyAUNIAHDUVAPOBR-UWVGGRQHSA-N
XLogP1.15
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3S)-1-methylpyrrolidin-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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Related Compounds

[(3S)-1-methylpyrrolidin-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 118135582
(1-methylpyrrolidin-3-yl) 2-methylpropanoate
CID 58333474
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-methylpyrrolidin-3-yl)acetic acid
CID 84709491
cyclopropyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propanoate
CID 91201222
tert-butyl N-[1-(3-azabicyclo[3.2.0]heptan-3-yl)-1-oxopropan-2-yl]carbamate
CID 175191269
2-sulfanylpropan-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 141480656
tert-butyl N-[(2R)-1-(3-fluoropyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate
CID 71279861
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrrolidin-3-yl)propanoic acid
CID 84713340
tert-butyl N-[1-(1-methylpiperidin-3-yl)propan-2-yl]carbamate
CID 83983009
tert-butyl N-[(3R,4S)-3-hydroxy-1-methylpiperidin-4-yl]carbamate
CID 167292263
tert-butyl N-[1-(4-carbamoylpiperidin-1-yl)-1-oxopropan-2-yl]carbamate
CID 24688681
tert-butyl N-[2-(methylamino)-1-(1-methylpyrrolidin-3-yl)ethyl]carbamate
CID 116861096

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-methylpyrrolidin-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of [(3S)-1-methylpyrrolidin-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 156835543) is [(3S)-1-methylpyrrolidin-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for [(3S)-1-methylpyrrolidin-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for [(3S)-1-methylpyrrolidin-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is C[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@H]1CCN(C)C1.
What is the InChIKey of [(3S)-1-methylpyrrolidin-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is AUNIAHDUVAPOBR-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-9(14-12(17)19-13(2,3)4)11(16)18-10-6-7-15(5)8-10/h9-10H,6-8H2,1-5H3,(H,14,17)/t9-,10-/m0/s1.
What are the key properties of [(3S)-1-methylpyrrolidin-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
[(3S)-1-methylpyrrolidin-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 272.34 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-methylpyrrolidin-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 156835543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).