tert-butyl 2-carbamimidoyl-4-hydroxypyrrolidine-1-carboxylate

C10H19N3O3 — CID 61431006

IUPACtert-butyl 2-carbamimidoyl-4-hydroxypyrrolidine-1-carboxylate
SMILES[H]/N=C(\N)C1CC(O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C10H19N3O3/c1-10(2,3)16-9(15)13-5-6(14)4-7(13)8(11)12/h6-7,14H,4-5H2,1-3H3,(H3,11,12)
InChIKeyIPNXYCVXEBCCDT-UHFFFAOYSA-N
MW229.28 g/mol
LogP0.29
Rot. Bonds1

About tert-butyl 2-carbamimidoyl-4-hydroxypyrrolidine-1-carboxylate

tert-butyl 2-carbamimidoyl-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 61431006) has the molecular formula C10H19N3O3 and a molecular weight of 229.28 g/mol. Its IUPAC name is tert-butyl 2-carbamimidoyl-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-carbamimidoyl-4-hydroxypyrrolidine-1-carboxylate
PubChem CID61431006
Molecular FormulaC10H19N3O3
Molecular Weight229.28 g/mol
Exact Mass229.14
IUPAC Nametert-butyl 2-carbamimidoyl-4-hydroxypyrrolidine-1-carboxylate
SMILES[H]/N=C(\N)C1CC(O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C10H19N3O3/c1-10(2,3)16-9(15)13-5-6(14)4-7(13)8(11)12/h6-7,14H,4-5H2,1-3H3,(H3,11,12)
InChIKeyIPNXYCVXEBCCDT-UHFFFAOYSA-N
XLogP0.29
TPSA99.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-carbamimidoyl-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-carbamimidoyl-4-hydroxypyrrolidine-1-carboxylate (CID 61431006) is tert-butyl 2-carbamimidoyl-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-carbamimidoyl-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-carbamimidoyl-4-hydroxypyrrolidine-1-carboxylate is [H]/N=C(\N)C1CC(O)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-carbamimidoyl-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is IPNXYCVXEBCCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O3/c1-10(2,3)16-9(15)13-5-6(14)4-7(13)8(11)12/h6-7,14H,4-5H2,1-3H3,(H3,11,12).
What are the key properties of tert-butyl 2-carbamimidoyl-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl 2-carbamimidoyl-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 229.28 g/mol, XLogP of 0.29, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-carbamimidoyl-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 61431006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).