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

C10H21N5O — CID 89492884

IUPAC1-tert-butyl-3-[(3R)-1-carbamimidoylpyrrolidin-3-yl]urea
SMILES[H]/N=C(\N)N1CC[C@@H](NC(=O)NC(C)(C)C)C1
InChIInChI=1S/C10H21N5O/c1-10(2,3)14-9(16)13-7-4-5-15(6-7)8(11)12/h7H,4-6H2,1-3H3,(H3,11,12)(H2,13,14,16)/t7-/m1/s1
InChIKeyHCPIEJNRFDXXGZ-SSDOTTSWSA-N
MW227.31 g/mol
LogP0.05
Rot. Bonds1

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

1-tert-butyl-3-[(3R)-1-carbamimidoylpyrrolidin-3-yl]urea (PubChem CID 89492884) has the molecular formula C10H21N5O and a molecular weight of 227.31 g/mol. Its IUPAC name is 1-tert-butyl-3-[(3R)-1-carbamimidoylpyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[(3R)-1-carbamimidoylpyrrolidin-3-yl]urea
PubChem CID89492884
Molecular FormulaC10H21N5O
Molecular Weight227.31 g/mol
Exact Mass227.17
IUPAC Name1-tert-butyl-3-[(3R)-1-carbamimidoylpyrrolidin-3-yl]urea
SMILES[H]/N=C(\N)N1CC[C@@H](NC(=O)NC(C)(C)C)C1
InChIInChI=1S/C10H21N5O/c1-10(2,3)14-9(16)13-7-4-5-15(6-7)8(11)12/h7H,4-6H2,1-3H3,(H3,11,12)(H2,13,14,16)/t7-/m1/s1
InChIKeyHCPIEJNRFDXXGZ-SSDOTTSWSA-N
XLogP0.05
TPSA94.24 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 50.05
H-Bond Donors ≤ 54
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-carbamimidoylpyrrolidin-3-yl]urea?
The IUPAC name of 1-tert-butyl-3-[(3R)-1-carbamimidoylpyrrolidin-3-yl]urea (CID 89492884) is 1-tert-butyl-3-[(3R)-1-carbamimidoylpyrrolidin-3-yl]urea.
What is the SMILES notation for 1-tert-butyl-3-[(3R)-1-carbamimidoylpyrrolidin-3-yl]urea?
The canonical SMILES for 1-tert-butyl-3-[(3R)-1-carbamimidoylpyrrolidin-3-yl]urea is [H]/N=C(\N)N1CC[C@@H](NC(=O)NC(C)(C)C)C1.
What is the InChIKey of 1-tert-butyl-3-[(3R)-1-carbamimidoylpyrrolidin-3-yl]urea?
The InChIKey is HCPIEJNRFDXXGZ-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H21N5O/c1-10(2,3)14-9(16)13-7-4-5-15(6-7)8(11)12/h7H,4-6H2,1-3H3,(H3,11,12)(H2,13,14,16)/t7-/m1/s1.
What are the key properties of 1-tert-butyl-3-[(3R)-1-carbamimidoylpyrrolidin-3-yl]urea?
1-tert-butyl-3-[(3R)-1-carbamimidoylpyrrolidin-3-yl]urea has a molecular weight of 227.31 g/mol, XLogP of 0.05, 1 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(3R)-1-carbamimidoylpyrrolidin-3-yl]urea is sourced from PubChem (CID 89492884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).