tert-butyl 2-[[(1R)-1-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]-2-methylpropyl]carbamoyl]pyrrolidine-1-carboxylate

C19H30N4O7 — CID 90843022

IUPACtert-butyl 2-[[(1R)-1-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]-2-methylpropyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)[C@@H](NC(=O)On1c(O)ccc1O)NC(=O)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H30N4O7/c1-11(2)15(21-17(27)30-23-13(24)8-9-14(23)25)20-16(26)12-7-6-10-22(12)18(28)29-19(3,4)5/h8-9,11-12,15,24-25H,6-7,10H2,1-5H3,(H,20,26)(H,21,27)/t12?,15-/m1/s1
InChIKeyAILROOOCRWNHKX-WPZCJLIBSA-N
MW426.47 g/mol
LogP1.54
Rot. Bonds5

About tert-butyl 2-[[(1R)-1-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]-2-methylpropyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[(1R)-1-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]-2-methylpropyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 90843022) has the molecular formula C19H30N4O7 and a molecular weight of 426.47 g/mol. Its IUPAC name is tert-butyl 2-[[(1R)-1-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]-2-methylpropyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[(1R)-1-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]-2-methylpropyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID90843022
Molecular FormulaC19H30N4O7
Molecular Weight426.47 g/mol
Exact Mass426.21
IUPAC Nametert-butyl 2-[[(1R)-1-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]-2-methylpropyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)[C@@H](NC(=O)On1c(O)ccc1O)NC(=O)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H30N4O7/c1-11(2)15(21-17(27)30-23-13(24)8-9-14(23)25)20-16(26)12-7-6-10-22(12)18(28)29-19(3,4)5/h8-9,11-12,15,24-25H,6-7,10H2,1-5H3,(H,20,26)(H,21,27)/t12?,15-/m1/s1
InChIKeyAILROOOCRWNHKX-WPZCJLIBSA-N
XLogP1.54
TPSA142.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 51.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(1R)-1-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]-2-methylpropyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[(1R)-1-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]-2-methylpropyl]carbamoyl]pyrrolidine-1-carboxylate (CID 90843022) is tert-butyl 2-[[(1R)-1-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]-2-methylpropyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[(1R)-1-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]-2-methylpropyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[(1R)-1-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]-2-methylpropyl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)[C@@H](NC(=O)On1c(O)ccc1O)NC(=O)C1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[(1R)-1-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]-2-methylpropyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is AILROOOCRWNHKX-WPZCJLIBSA-N. The full InChI is InChI=1S/C19H30N4O7/c1-11(2)15(21-17(27)30-23-13(24)8-9-14(23)25)20-16(26)12-7-6-10-22(12)18(28)29-19(3,4)5/h8-9,11-12,15,24-25H,6-7,10H2,1-5H3,(H,20,26)(H,21,27)/t12?,15-/m1/s1.
What are the key properties of tert-butyl 2-[[(1R)-1-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]-2-methylpropyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[(1R)-1-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]-2-methylpropyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 426.47 g/mol, XLogP of 1.54, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(1R)-1-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]-2-methylpropyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 90843022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).