(2,5-dihydroxypyrrol-1-yl) (2S)-1-[(2-methylpropan-2-yl)oxycarbamoyl]pyrrolidine-2-carboxylate

C14H21N3O6 — CID 90943166

IUPAC(2,5-dihydroxypyrrol-1-yl) (2S)-1-[(2-methylpropan-2-yl)oxycarbamoyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)ONC(=O)N1CCC[C@H]1C(=O)On1c(O)ccc1O
InChIInChI=1S/C14H21N3O6/c1-14(2,3)23-15-13(21)16-8-4-5-9(16)12(20)22-17-10(18)6-7-11(17)19/h6-7,9,18-19H,4-5,8H2,1-3H3,(H,15,21)/t9-/m0/s1
InChIKeyHWNRVJZPVXRJFQ-VIFPVBQESA-N
MW327.34 g/mol
LogP0.76
Rot. Bonds3

About (2,5-dihydroxypyrrol-1-yl) (2S)-1-[(2-methylpropan-2-yl)oxycarbamoyl]pyrrolidine-2-carboxylate

(2,5-dihydroxypyrrol-1-yl) (2S)-1-[(2-methylpropan-2-yl)oxycarbamoyl]pyrrolidine-2-carboxylate (PubChem CID 90943166) has the molecular formula C14H21N3O6 and a molecular weight of 327.34 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) (2S)-1-[(2-methylpropan-2-yl)oxycarbamoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) (2S)-1-[(2-methylpropan-2-yl)oxycarbamoyl]pyrrolidine-2-carboxylate
PubChem CID90943166
Molecular FormulaC14H21N3O6
Molecular Weight327.34 g/mol
Exact Mass327.14
IUPAC Name(2,5-dihydroxypyrrol-1-yl) (2S)-1-[(2-methylpropan-2-yl)oxycarbamoyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)ONC(=O)N1CCC[C@H]1C(=O)On1c(O)ccc1O
InChIInChI=1S/C14H21N3O6/c1-14(2,3)23-15-13(21)16-8-4-5-9(16)12(20)22-17-10(18)6-7-11(17)19/h6-7,9,18-19H,4-5,8H2,1-3H3,(H,15,21)/t9-/m0/s1
InChIKeyHWNRVJZPVXRJFQ-VIFPVBQESA-N
XLogP0.76
TPSA113.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2S)-1-[(2-methylpropan-2-yl)oxycarbamoyl]pyrrolidine-2-carboxylate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2S)-1-[(2-methylpropan-2-yl)oxycarbamoyl]pyrrolidine-2-carboxylate (CID 90943166) is (2,5-dihydroxypyrrol-1-yl) (2S)-1-[(2-methylpropan-2-yl)oxycarbamoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) (2S)-1-[(2-methylpropan-2-yl)oxycarbamoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) (2S)-1-[(2-methylpropan-2-yl)oxycarbamoyl]pyrrolidine-2-carboxylate is CC(C)(C)ONC(=O)N1CCC[C@H]1C(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) (2S)-1-[(2-methylpropan-2-yl)oxycarbamoyl]pyrrolidine-2-carboxylate?
The InChIKey is HWNRVJZPVXRJFQ-VIFPVBQESA-N. The full InChI is InChI=1S/C14H21N3O6/c1-14(2,3)23-15-13(21)16-8-4-5-9(16)12(20)22-17-10(18)6-7-11(17)19/h6-7,9,18-19H,4-5,8H2,1-3H3,(H,15,21)/t9-/m0/s1.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) (2S)-1-[(2-methylpropan-2-yl)oxycarbamoyl]pyrrolidine-2-carboxylate?
(2,5-dihydroxypyrrol-1-yl) (2S)-1-[(2-methylpropan-2-yl)oxycarbamoyl]pyrrolidine-2-carboxylate has a molecular weight of 327.34 g/mol, XLogP of 0.76, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) (2S)-1-[(2-methylpropan-2-yl)oxycarbamoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 90943166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).