1-tert-butyl-3-[(3R)-1-ethanimidoylpyrrolidin-3-yl]urea

C11H22N4O — CID 118591679

IUPAC1-tert-butyl-3-[(3R)-1-ethanimidoylpyrrolidin-3-yl]urea
SMILES[H]/N=C(\C)N1CC[C@@H](NC(=O)NC(C)(C)C)C1
InChIInChI=1S/C11H22N4O/c1-8(12)15-6-5-9(7-15)13-10(16)14-11(2,3)4/h9,12H,5-7H2,1-4H3,(H2,13,14,16)/b12-8+/t9-/m1/s1
InChIKeyHMNMHMXTICLKEO-YXYQAXARSA-N
MW226.32 g/mol
LogP1.16
Rot. Bonds1

About 1-tert-butyl-3-[(3R)-1-ethanimidoylpyrrolidin-3-yl]urea

1-tert-butyl-3-[(3R)-1-ethanimidoylpyrrolidin-3-yl]urea (PubChem CID 118591679) has the molecular formula C11H22N4O and a molecular weight of 226.32 g/mol. Its IUPAC name is 1-tert-butyl-3-[(3R)-1-ethanimidoylpyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[(3R)-1-ethanimidoylpyrrolidin-3-yl]urea
PubChem CID118591679
Molecular FormulaC11H22N4O
Molecular Weight226.32 g/mol
Exact Mass226.18
IUPAC Name1-tert-butyl-3-[(3R)-1-ethanimidoylpyrrolidin-3-yl]urea
SMILES[H]/N=C(\C)N1CC[C@@H](NC(=O)NC(C)(C)C)C1
InChIInChI=1S/C11H22N4O/c1-8(12)15-6-5-9(7-15)13-10(16)14-11(2,3)4/h9,12H,5-7H2,1-4H3,(H2,13,14,16)/b12-8+/t9-/m1/s1
InChIKeyHMNMHMXTICLKEO-YXYQAXARSA-N
XLogP1.16
TPSA68.22 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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 1-tert-butyl-3-[(3R)-1-ethanimidoylpyrrolidin-3-yl]urea?
The IUPAC name of 1-tert-butyl-3-[(3R)-1-ethanimidoylpyrrolidin-3-yl]urea (CID 118591679) is 1-tert-butyl-3-[(3R)-1-ethanimidoylpyrrolidin-3-yl]urea.
What is the SMILES notation for 1-tert-butyl-3-[(3R)-1-ethanimidoylpyrrolidin-3-yl]urea?
The canonical SMILES for 1-tert-butyl-3-[(3R)-1-ethanimidoylpyrrolidin-3-yl]urea is [H]/N=C(\C)N1CC[C@@H](NC(=O)NC(C)(C)C)C1.
What is the InChIKey of 1-tert-butyl-3-[(3R)-1-ethanimidoylpyrrolidin-3-yl]urea?
The InChIKey is HMNMHMXTICLKEO-YXYQAXARSA-N. The full InChI is InChI=1S/C11H22N4O/c1-8(12)15-6-5-9(7-15)13-10(16)14-11(2,3)4/h9,12H,5-7H2,1-4H3,(H2,13,14,16)/b12-8+/t9-/m1/s1.
What are the key properties of 1-tert-butyl-3-[(3R)-1-ethanimidoylpyrrolidin-3-yl]urea?
1-tert-butyl-3-[(3R)-1-ethanimidoylpyrrolidin-3-yl]urea has a molecular weight of 226.32 g/mol, XLogP of 1.16, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(3R)-1-ethanimidoylpyrrolidin-3-yl]urea is sourced from PubChem (CID 118591679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).