tert-butyl 2-[[[(3R,4S)-4-hydroxyoxolan-3-yl]-methylamino]methyl]-4-methoxypyrrolidine-1-carboxylate

C16H30N2O5 — CID 126828270

IUPACtert-butyl 2-[[[(3R,4S)-4-hydroxyoxolan-3-yl]-methylamino]methyl]-4-methoxypyrrolidine-1-carboxylate
SMILESCOC1CC(CN(C)[C@@H]2COC[C@H]2O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H30N2O5/c1-16(2,3)23-15(20)18-8-12(21-5)6-11(18)7-17(4)13-9-22-10-14(13)19/h11-14,19H,6-10H2,1-5H3/t11?,12?,13-,14-/m1/s1
InChIKeyAGLNWIJICHPWPP-NWINJMCUSA-N
MW330.43 g/mol
LogP0.70
Rot. Bonds4

About tert-butyl 2-[[[(3R,4S)-4-hydroxyoxolan-3-yl]-methylamino]methyl]-4-methoxypyrrolidine-1-carboxylate

tert-butyl 2-[[[(3R,4S)-4-hydroxyoxolan-3-yl]-methylamino]methyl]-4-methoxypyrrolidine-1-carboxylate (PubChem CID 126828270) has the molecular formula C16H30N2O5 and a molecular weight of 330.43 g/mol. Its IUPAC name is tert-butyl 2-[[[(3R,4S)-4-hydroxyoxolan-3-yl]-methylamino]methyl]-4-methoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[[(3R,4S)-4-hydroxyoxolan-3-yl]-methylamino]methyl]-4-methoxypyrrolidine-1-carboxylate
PubChem CID126828270
Molecular FormulaC16H30N2O5
Molecular Weight330.43 g/mol
Exact Mass330.22
IUPAC Nametert-butyl 2-[[[(3R,4S)-4-hydroxyoxolan-3-yl]-methylamino]methyl]-4-methoxypyrrolidine-1-carboxylate
SMILESCOC1CC(CN(C)[C@@H]2COC[C@H]2O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H30N2O5/c1-16(2,3)23-15(20)18-8-12(21-5)6-11(18)7-17(4)13-9-22-10-14(13)19/h11-14,19H,6-10H2,1-5H3/t11?,12?,13-,14-/m1/s1
InChIKeyAGLNWIJICHPWPP-NWINJMCUSA-N
XLogP0.70
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[[(3R,4S)-4-hydroxyoxolan-3-yl]-methylamino]methyl]-4-methoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[[(3R,4S)-4-hydroxyoxolan-3-yl]-methylamino]methyl]-4-methoxypyrrolidine-1-carboxylate (CID 126828270) is tert-butyl 2-[[[(3R,4S)-4-hydroxyoxolan-3-yl]-methylamino]methyl]-4-methoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[[(3R,4S)-4-hydroxyoxolan-3-yl]-methylamino]methyl]-4-methoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[[(3R,4S)-4-hydroxyoxolan-3-yl]-methylamino]methyl]-4-methoxypyrrolidine-1-carboxylate is COC1CC(CN(C)[C@@H]2COC[C@H]2O)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 2-[[[(3R,4S)-4-hydroxyoxolan-3-yl]-methylamino]methyl]-4-methoxypyrrolidine-1-carboxylate?
The InChIKey is AGLNWIJICHPWPP-NWINJMCUSA-N. The full InChI is InChI=1S/C16H30N2O5/c1-16(2,3)23-15(20)18-8-12(21-5)6-11(18)7-17(4)13-9-22-10-14(13)19/h11-14,19H,6-10H2,1-5H3/t11?,12?,13-,14-/m1/s1.
What are the key properties of tert-butyl 2-[[[(3R,4S)-4-hydroxyoxolan-3-yl]-methylamino]methyl]-4-methoxypyrrolidine-1-carboxylate?
tert-butyl 2-[[[(3R,4S)-4-hydroxyoxolan-3-yl]-methylamino]methyl]-4-methoxypyrrolidine-1-carboxylate has a molecular weight of 330.43 g/mol, XLogP of 0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[[(3R,4S)-4-hydroxyoxolan-3-yl]-methylamino]methyl]-4-methoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 126828270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).