tert-butyl (2S)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]propanoate

C16H28N2O5 — CID 139179409

IUPACtert-butyl (2S)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]propanoate
SMILESC[C@@H](C(=O)OC(C)(C)C)N1CC[C@H](NC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C16H28N2O5/c1-10(13(20)22-15(2,3)4)18-9-8-11(12(18)19)17-14(21)23-16(5,6)7/h10-11H,8-9H2,1-7H3,(H,17,21)/t10-,11-/m0/s1
InChIKeyFLLLMXSUHZSANC-QWRGUYRKSA-N
MW328.41 g/mol
LogP1.84
Rot. Bonds3

About tert-butyl (2S)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]propanoate

tert-butyl (2S)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]propanoate (PubChem CID 139179409) has the molecular formula C16H28N2O5 and a molecular weight of 328.41 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]propanoate
PubChem CID139179409
Molecular FormulaC16H28N2O5
Molecular Weight328.41 g/mol
Exact Mass328.20
IUPAC Nametert-butyl (2S)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]propanoate
SMILESC[C@@H](C(=O)OC(C)(C)C)N1CC[C@H](NC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C16H28N2O5/c1-10(13(20)22-15(2,3)4)18-9-8-11(12(18)19)17-14(21)23-16(5,6)7/h10-11H,8-9H2,1-7H3,(H,17,21)/t10-,11-/m0/s1
InChIKeyFLLLMXSUHZSANC-QWRGUYRKSA-N
XLogP1.84
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]propanoate?
The IUPAC name of tert-butyl (2S)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]propanoate (CID 139179409) is tert-butyl (2S)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]propanoate is C[C@@H](C(=O)OC(C)(C)C)N1CC[C@H](NC(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl (2S)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]propanoate?
The InChIKey is FLLLMXSUHZSANC-QWRGUYRKSA-N. The full InChI is InChI=1S/C16H28N2O5/c1-10(13(20)22-15(2,3)4)18-9-8-11(12(18)19)17-14(21)23-16(5,6)7/h10-11H,8-9H2,1-7H3,(H,17,21)/t10-,11-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]propanoate?
tert-butyl (2S)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]propanoate has a molecular weight of 328.41 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]propanoate is sourced from PubChem (CID 139179409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).