1-[(3R)-1-carbamimidoylpyrrolidin-3-yl]-3-methylurea

C7H15N5O — CID 89495141

IUPAC1-[(3R)-1-carbamimidoylpyrrolidin-3-yl]-3-methylurea
SMILES[H]/N=C(\N)N1CC[C@@H](NC(=O)NC)C1
InChIInChI=1S/C7H15N5O/c1-10-7(13)11-5-2-3-12(4-5)6(8)9/h5H,2-4H2,1H3,(H3,8,9)(H2,10,11,13)/t5-/m1/s1
InChIKeyMIBOZQLFGWSENZ-RXMQYKEDSA-N
MW185.23 g/mol
LogP-1.12
Rot. Bonds1

About 1-[(3R)-1-carbamimidoylpyrrolidin-3-yl]-3-methylurea

1-[(3R)-1-carbamimidoylpyrrolidin-3-yl]-3-methylurea (PubChem CID 89495141) has the molecular formula C7H15N5O and a molecular weight of 185.23 g/mol. Its IUPAC name is 1-[(3R)-1-carbamimidoylpyrrolidin-3-yl]-3-methylurea.

Molecular Properties

Compound Name1-[(3R)-1-carbamimidoylpyrrolidin-3-yl]-3-methylurea
PubChem CID89495141
Molecular FormulaC7H15N5O
Molecular Weight185.23 g/mol
Exact Mass185.13
IUPAC Name1-[(3R)-1-carbamimidoylpyrrolidin-3-yl]-3-methylurea
SMILES[H]/N=C(\N)N1CC[C@@H](NC(=O)NC)C1
InChIInChI=1S/C7H15N5O/c1-10-7(13)11-5-2-3-12(4-5)6(8)9/h5H,2-4H2,1H3,(H3,8,9)(H2,10,11,13)/t5-/m1/s1
InChIKeyMIBOZQLFGWSENZ-RXMQYKEDSA-N
XLogP-1.12
TPSA94.24 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 5-1.12
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-[(3R)-1-carbamimidoylpyrrolidin-3-yl]-3-methylurea?
The IUPAC name of 1-[(3R)-1-carbamimidoylpyrrolidin-3-yl]-3-methylurea (CID 89495141) is 1-[(3R)-1-carbamimidoylpyrrolidin-3-yl]-3-methylurea.
What is the SMILES notation for 1-[(3R)-1-carbamimidoylpyrrolidin-3-yl]-3-methylurea?
The canonical SMILES for 1-[(3R)-1-carbamimidoylpyrrolidin-3-yl]-3-methylurea is [H]/N=C(\N)N1CC[C@@H](NC(=O)NC)C1.
What is the InChIKey of 1-[(3R)-1-carbamimidoylpyrrolidin-3-yl]-3-methylurea?
The InChIKey is MIBOZQLFGWSENZ-RXMQYKEDSA-N. The full InChI is InChI=1S/C7H15N5O/c1-10-7(13)11-5-2-3-12(4-5)6(8)9/h5H,2-4H2,1H3,(H3,8,9)(H2,10,11,13)/t5-/m1/s1.
What are the key properties of 1-[(3R)-1-carbamimidoylpyrrolidin-3-yl]-3-methylurea?
1-[(3R)-1-carbamimidoylpyrrolidin-3-yl]-3-methylurea has a molecular weight of 185.23 g/mol, XLogP of -1.12, 1 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-carbamimidoylpyrrolidin-3-yl]-3-methylurea is sourced from PubChem (CID 89495141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).