tert-butyl (2S)-1-[(2S)-2-[[(3S,5R)-2-oxo-5-phenyloxolan-3-yl]amino]propanoyl]pyrrolidine-2-carboxylate

C22H30N2O5 — CID 14452805

IUPACtert-butyl (2S)-1-[(2S)-2-[[(3S,5R)-2-oxo-5-phenyloxolan-3-yl]amino]propanoyl]pyrrolidine-2-carboxylate
SMILESC[C@H](N[C@H]1C[C@H](c2ccccc2)OC1=O)C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C22H30N2O5/c1-14(19(25)24-12-8-11-17(24)21(27)29-22(2,3)4)23-16-13-18(28-20(16)26)15-9-6-5-7-10-15/h5-7,9-10,14,16-18,23H,8,11-13H2,1-4H3/t14-,16-,17-,18+/m0/s1
InChIKeyKQGKIKGQXBJXPX-LEUOFYLZSA-N
MW402.49 g/mol
LogP2.35
Rot. Bonds5

About tert-butyl (2S)-1-[(2S)-2-[[(3S,5R)-2-oxo-5-phenyloxolan-3-yl]amino]propanoyl]pyrrolidine-2-carboxylate

tert-butyl (2S)-1-[(2S)-2-[[(3S,5R)-2-oxo-5-phenyloxolan-3-yl]amino]propanoyl]pyrrolidine-2-carboxylate (PubChem CID 14452805) has the molecular formula C22H30N2O5 and a molecular weight of 402.49 g/mol. Its IUPAC name is tert-butyl (2S)-1-[(2S)-2-[[(3S,5R)-2-oxo-5-phenyloxolan-3-yl]amino]propanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-[(2S)-2-[[(3S,5R)-2-oxo-5-phenyloxolan-3-yl]amino]propanoyl]pyrrolidine-2-carboxylate
PubChem CID14452805
Molecular FormulaC22H30N2O5
Molecular Weight402.49 g/mol
Exact Mass402.22
IUPAC Nametert-butyl (2S)-1-[(2S)-2-[[(3S,5R)-2-oxo-5-phenyloxolan-3-yl]amino]propanoyl]pyrrolidine-2-carboxylate
SMILESC[C@H](N[C@H]1C[C@H](c2ccccc2)OC1=O)C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C22H30N2O5/c1-14(19(25)24-12-8-11-17(24)21(27)29-22(2,3)4)23-16-13-18(28-20(16)26)15-9-6-5-7-10-15/h5-7,9-10,14,16-18,23H,8,11-13H2,1-4H3/t14-,16-,17-,18+/m0/s1
InChIKeyKQGKIKGQXBJXPX-LEUOFYLZSA-N
XLogP2.35
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S)-1-[(2S)-2-[[(3S,5R)-2-oxo-5-phenyloxolan-3-yl]amino]propanoyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

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tert-butyl (2S)-1-[(2S)-2-[[(2R)-2-bromo-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate
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benzyl (2S)-1-[(2S)-2-[(2-oxooxolan-3-yl)amino]propanoyl]pyrrolidine-2-carboxylate
CID 14819159
tert-butyl (2S)-1-benzoylpyrrolidine-2-carboxylate
CID 81004052
tert-butyl (2R)-1-benzoylpyrrolidine-2-carboxylate
CID 81002194
(3R)-4-(1,3-dioxoisoindol-2-yl)-3-methyl-5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-5-oxopentanoic acid
CID 90748133
benzyl (2S)-1-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 13389836
tert-butyl (2S)-1-[(2S)-2-(prop-2-enylamino)propanoyl]pyrrolidine-2-carboxylate
CID 134917740
methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 18928254
methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 139066167

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-[(2S)-2-[[(3S,5R)-2-oxo-5-phenyloxolan-3-yl]amino]propanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-[(2S)-2-[[(3S,5R)-2-oxo-5-phenyloxolan-3-yl]amino]propanoyl]pyrrolidine-2-carboxylate (CID 14452805) is tert-butyl (2S)-1-[(2S)-2-[[(3S,5R)-2-oxo-5-phenyloxolan-3-yl]amino]propanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-[(2S)-2-[[(3S,5R)-2-oxo-5-phenyloxolan-3-yl]amino]propanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-[(2S)-2-[[(3S,5R)-2-oxo-5-phenyloxolan-3-yl]amino]propanoyl]pyrrolidine-2-carboxylate is C[C@H](N[C@H]1C[C@H](c2ccccc2)OC1=O)C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-1-[(2S)-2-[[(3S,5R)-2-oxo-5-phenyloxolan-3-yl]amino]propanoyl]pyrrolidine-2-carboxylate?
The InChIKey is KQGKIKGQXBJXPX-LEUOFYLZSA-N. The full InChI is InChI=1S/C22H30N2O5/c1-14(19(25)24-12-8-11-17(24)21(27)29-22(2,3)4)23-16-13-18(28-20(16)26)15-9-6-5-7-10-15/h5-7,9-10,14,16-18,23H,8,11-13H2,1-4H3/t14-,16-,17-,18+/m0/s1.
What are the key properties of tert-butyl (2S)-1-[(2S)-2-[[(3S,5R)-2-oxo-5-phenyloxolan-3-yl]amino]propanoyl]pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-[(2S)-2-[[(3S,5R)-2-oxo-5-phenyloxolan-3-yl]amino]propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 402.49 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-[(2S)-2-[[(3S,5R)-2-oxo-5-phenyloxolan-3-yl]amino]propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 14452805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).