tert-butyl (2S,4S)-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate

C15H28N2O5 — CID 59284859

IUPACtert-butyl (2S,4S)-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@@H](CO)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H28N2O5/c1-14(2,3)21-12(19)16-10-7-11(9-18)17(8-10)13(20)22-15(4,5)6/h10-11,18H,7-9H2,1-6H3,(H,16,19)/t10-,11-/m0/s1
InChIKeyVQXLZIQNBGOXOH-QWRGUYRKSA-N
MW316.40 g/mol
LogP1.88
Rot. Bonds2

About tert-butyl (2S,4S)-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate (PubChem CID 59284859) has the molecular formula C15H28N2O5 and a molecular weight of 316.40 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
PubChem CID59284859
Molecular FormulaC15H28N2O5
Molecular Weight316.40 g/mol
Exact Mass316.20
IUPAC Nametert-butyl (2S,4S)-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@@H](CO)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H28N2O5/c1-14(2,3)21-12(19)16-10-7-11(9-18)17(8-10)13(20)22-15(4,5)6/h10-11,18H,7-9H2,1-6H3,(H,16,19)/t10-,11-/m0/s1
InChIKeyVQXLZIQNBGOXOH-QWRGUYRKSA-N
XLogP1.88
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate (CID 59284859) is tert-butyl (2S,4S)-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N[C@H]1C[C@@H](CO)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S,4S)-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate?
The InChIKey is VQXLZIQNBGOXOH-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H28N2O5/c1-14(2,3)21-12(19)16-10-7-11(9-18)17(8-10)13(20)22-15(4,5)6/h10-11,18H,7-9H2,1-6H3,(H,16,19)/t10-,11-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate has a molecular weight of 316.40 g/mol, XLogP of 1.88, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59284859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).