1-tert-butyl-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]guanidine

C13H24N4O — CID 110018474

IUPAC1-tert-butyl-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]guanidine
SMILESCC(C)(C)N/C(N)=N/CC1CC(=O)N(C2CC2)C1
InChIInChI=1S/C13H24N4O/c1-13(2,3)16-12(14)15-7-9-6-11(18)17(8-9)10-4-5-10/h9-10H,4-8H2,1-3H3,(H3,14,15,16)
InChIKeyIXSGJDRPNYKVNZ-UHFFFAOYSA-N
MW252.36 g/mol
LogP0.70
Rot. Bonds3

About 1-tert-butyl-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]guanidine

1-tert-butyl-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]guanidine (PubChem CID 110018474) has the molecular formula C13H24N4O and a molecular weight of 252.36 g/mol. Its IUPAC name is 1-tert-butyl-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]guanidine
PubChem CID110018474
Molecular FormulaC13H24N4O
Molecular Weight252.36 g/mol
Exact Mass252.20
IUPAC Name1-tert-butyl-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]guanidine
SMILESCC(C)(C)N/C(N)=N/CC1CC(=O)N(C2CC2)C1
InChIInChI=1S/C13H24N4O/c1-13(2,3)16-12(14)15-7-9-6-11(18)17(8-9)10-4-5-10/h9-10H,4-8H2,1-3H3,(H3,14,15,16)
InChIKeyIXSGJDRPNYKVNZ-UHFFFAOYSA-N
XLogP0.70
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 50.70
H-Bond Donors ≤ 52
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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Related Compounds

1-butan-2-yl-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]guanidine
CID 110017728
1-cycloheptyl-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]guanidine
CID 110018397
N'-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-4-methylpiperidine-1-carboximidamide
CID 110017734
2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine
CID 110018448
2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-(2,5-diethoxyphenyl)guanidine
CID 110018405
1-(3-chloro-4-methoxyphenyl)-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 110018388
(4S)-1-cyclopropyl-4-(hydroxymethyl)pyrrolidin-2-one
CID 42259346
4-(azidomethyl)-1-cyclopropylpyrrolidin-2-one
CID 168657099
1-tert-butyl-2-[(3-hydroxycyclopentyl)methyl]guanidine
CID 106136629
tert-butyl 3-[[[amino-(tert-butylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111082956
1-tert-butyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111081762
1-tert-butyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111086316

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]guanidine?
The IUPAC name of 1-tert-butyl-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]guanidine (CID 110018474) is 1-tert-butyl-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]guanidine.
What is the SMILES notation for 1-tert-butyl-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]guanidine?
The canonical SMILES for 1-tert-butyl-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]guanidine is CC(C)(C)N/C(N)=N/CC1CC(=O)N(C2CC2)C1.
What is the InChIKey of 1-tert-butyl-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]guanidine?
The InChIKey is IXSGJDRPNYKVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O/c1-13(2,3)16-12(14)15-7-9-6-11(18)17(8-9)10-4-5-10/h9-10H,4-8H2,1-3H3,(H3,14,15,16).
What are the key properties of 1-tert-butyl-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]guanidine?
1-tert-butyl-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]guanidine has a molecular weight of 252.36 g/mol, XLogP of 0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]guanidine is sourced from PubChem (CID 110018474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).