tert-butyl (3S)-3-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]pyrrolidine-1-carboxylate

C14H21N3O6 — CID 90886910

IUPACtert-butyl (3S)-3-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](NC(=O)On2c(O)ccc2O)C1
InChIInChI=1S/C14H21N3O6/c1-14(2,3)22-13(21)16-7-6-9(8-16)15-12(20)23-17-10(18)4-5-11(17)19/h4-5,9,18-19H,6-8H2,1-3H3,(H,15,20)/t9-/m0/s1
InChIKeyRYXUPWHEUNYHSW-VIFPVBQESA-N
MW327.34 g/mol
LogP1.05
Rot. Bonds2

About tert-butyl (3S)-3-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]pyrrolidine-1-carboxylate (PubChem CID 90886910) has the molecular formula C14H21N3O6 and a molecular weight of 327.34 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
PubChem CID90886910
Molecular FormulaC14H21N3O6
Molecular Weight327.34 g/mol
Exact Mass327.14
IUPAC Nametert-butyl (3S)-3-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](NC(=O)On2c(O)ccc2O)C1
InChIInChI=1S/C14H21N3O6/c1-14(2,3)22-13(21)16-7-6-9(8-16)15-12(20)23-17-10(18)4-5-11(17)19/h4-5,9,18-19H,6-8H2,1-3H3,(H,15,20)/t9-/m0/s1
InChIKeyRYXUPWHEUNYHSW-VIFPVBQESA-N
XLogP1.05
TPSA113.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 171397391
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tert-butyl (3S)-3-[(4-iodobenzoyl)amino]pyrrolidine-1-carboxylate
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tert-butyl 3-(pyridine-4-carbonylamino)pyrrolidine-1-carboxylate
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tert-butyl 3-[[2-(methylamino)benzoyl]amino]pyrrolidine-1-carboxylate
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tert-butyl (3S)-3-(dimethylcarbamoylamino)pyrrolidine-1-carboxylate
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tert-butyl (3R)-3-[(2-phenoxyacetyl)amino]pyrrolidine-1-carboxylate
CID 96510561
tert-butyl 3-(thiophene-2-carbonylamino)pyrrolidine-1-carboxylate
CID 71629640
tert-butyl (3R)-3-benzamidopiperidine-1-carboxylate
CID 124562496
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 14555478
tert-butyl (3R)-3-[(N'-methylcarbamimidoyl)amino]pyrrolidine-1-carboxylate
CID 167022048
tert-butyl 3-(2-ethylbutanoylamino)pyrrolidine-1-carboxylate;ethane
CID 145162230

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]pyrrolidine-1-carboxylate (CID 90886910) is tert-butyl (3S)-3-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](NC(=O)On2c(O)ccc2O)C1.
What is the InChIKey of tert-butyl (3S)-3-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]pyrrolidine-1-carboxylate?
The InChIKey is RYXUPWHEUNYHSW-VIFPVBQESA-N. The full InChI is InChI=1S/C14H21N3O6/c1-14(2,3)22-13(21)16-7-6-9(8-16)15-12(20)23-17-10(18)4-5-11(17)19/h4-5,9,18-19H,6-8H2,1-3H3,(H,15,20)/t9-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]pyrrolidine-1-carboxylate has a molecular weight of 327.34 g/mol, XLogP of 1.05, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 90886910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).