tert-butyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate

C17H30N2O5 — CID 11279322

IUPACtert-butyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C17H30N2O5/c1-11(18-15(22)24-17(5,6)7)13(20)19-10-8-9-12(19)14(21)23-16(2,3)4/h11-12H,8-10H2,1-7H3,(H,18,22)/t11-,12-/m0/s1
InChIKeyMIDPMUXGQDGDHF-RYUDHWBXSA-N
MW342.44 g/mol
LogP2.23
Rot. Bonds3

About tert-butyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate

tert-butyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate (PubChem CID 11279322) has the molecular formula C17H30N2O5 and a molecular weight of 342.44 g/mol. Its IUPAC name is tert-butyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
PubChem CID11279322
Molecular FormulaC17H30N2O5
Molecular Weight342.44 g/mol
Exact Mass342.22
IUPAC Nametert-butyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C17H30N2O5/c1-11(18-15(22)24-17(5,6)7)13(20)19-10-8-9-12(19)14(21)23-16(2,3)4/h11-12H,8-10H2,1-7H3,(H,18,22)/t11-,12-/m0/s1
InChIKeyMIDPMUXGQDGDHF-RYUDHWBXSA-N
XLogP2.23
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate (CID 11279322) is tert-butyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate is C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate?
The InChIKey is MIDPMUXGQDGDHF-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H30N2O5/c1-11(18-15(22)24-17(5,6)7)13(20)19-10-8-9-12(19)14(21)23-16(2,3)4/h11-12H,8-10H2,1-7H3,(H,18,22)/t11-,12-/m0/s1.
What are the key properties of tert-butyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 342.44 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 11279322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).