tert-butyl (2S)-2-[[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate

C22H41N3O4 — CID 102561029

IUPACtert-butyl (2S)-2-[[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(NC(=O)OC(C)(C)C)C1CCN(C[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H41N3O4/c1-16(23-19(26)28-21(2,3)4)17-10-13-24(14-11-17)15-18-9-8-12-25(18)20(27)29-22(5,6)7/h16-18H,8-15H2,1-7H3,(H,23,26)/t16?,18-/m0/s1
InChIKeyQEVSHIVXWQYQLO-DAFXYXGESA-N
MW411.59 g/mol
LogP4.01
Rot. Bonds4

About tert-butyl (2S)-2-[[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 102561029) has the molecular formula C22H41N3O4 and a molecular weight of 411.59 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID102561029
Molecular FormulaC22H41N3O4
Molecular Weight411.59 g/mol
Exact Mass411.31
IUPAC Nametert-butyl (2S)-2-[[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(NC(=O)OC(C)(C)C)C1CCN(C[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H41N3O4/c1-16(23-19(26)28-21(2,3)4)17-10-13-24(14-11-17)15-18-9-8-12-25(18)20(27)29-22(5,6)7/h16-18H,8-15H2,1-7H3,(H,23,26)/t16?,18-/m0/s1
InChIKeyQEVSHIVXWQYQLO-DAFXYXGESA-N
XLogP4.01
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.59
LogP ≤ 54.01
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-[[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate (CID 102561029) is tert-butyl (2S)-2-[[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate is CC(NC(=O)OC(C)(C)C)C1CCN(C[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl (2S)-2-[[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is QEVSHIVXWQYQLO-DAFXYXGESA-N. The full InChI is InChI=1S/C22H41N3O4/c1-16(23-19(26)28-21(2,3)4)17-10-13-24(14-11-17)15-18-9-8-12-25(18)20(27)29-22(5,6)7/h16-18H,8-15H2,1-7H3,(H,23,26)/t16?,18-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 411.59 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 102561029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).