tert-butyl 4-amino-5,5-dimethyl-3-[N'-(3-nitrophenyl)carbamimidoyl]-2H-pyrrole-1-carboxylate

C18H25N5O4 — CID 121443996

IUPACtert-butyl 4-amino-5,5-dimethyl-3-[N'-(3-nitrophenyl)carbamimidoyl]-2H-pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(/C(N)=N/c2cccc([N+](=O)[O-])c2)=C(N)C1(C)C
InChIInChI=1S/C18H25N5O4/c1-17(2,3)27-16(24)22-10-13(14(19)18(22,4)5)15(20)21-11-7-6-8-12(9-11)23(25)26/h6-9H,10,19H2,1-5H3,(H2,20,21)
InChIKeyCXIKCPYXLVIEFA-UHFFFAOYSA-N
MW375.43 g/mol
LogP2.83
Rot. Bonds3

About tert-butyl 4-amino-5,5-dimethyl-3-[N'-(3-nitrophenyl)carbamimidoyl]-2H-pyrrole-1-carboxylate

tert-butyl 4-amino-5,5-dimethyl-3-[N'-(3-nitrophenyl)carbamimidoyl]-2H-pyrrole-1-carboxylate (PubChem CID 121443996) has the molecular formula C18H25N5O4 and a molecular weight of 375.43 g/mol. Its IUPAC name is tert-butyl 4-amino-5,5-dimethyl-3-[N'-(3-nitrophenyl)carbamimidoyl]-2H-pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-amino-5,5-dimethyl-3-[N'-(3-nitrophenyl)carbamimidoyl]-2H-pyrrole-1-carboxylate
PubChem CID121443996
Molecular FormulaC18H25N5O4
Molecular Weight375.43 g/mol
Exact Mass375.19
IUPAC Nametert-butyl 4-amino-5,5-dimethyl-3-[N'-(3-nitrophenyl)carbamimidoyl]-2H-pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(/C(N)=N/c2cccc([N+](=O)[O-])c2)=C(N)C1(C)C
InChIInChI=1S/C18H25N5O4/c1-17(2,3)27-16(24)22-10-13(14(19)18(22,4)5)15(20)21-11-7-6-8-12(9-11)23(25)26/h6-9H,10,19H2,1-5H3,(H2,20,21)
InChIKeyCXIKCPYXLVIEFA-UHFFFAOYSA-N
XLogP2.83
TPSA137.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-amino-5,5-dimethyl-3-[N'-(3-nitrophenyl)carbamimidoyl]-2H-pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 4-amino-5,5-dimethyl-3-[N'-(3-nitrophenyl)carbamimidoyl]-2H-pyrrole-1-carboxylate (CID 121443996) is tert-butyl 4-amino-5,5-dimethyl-3-[N'-(3-nitrophenyl)carbamimidoyl]-2H-pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-amino-5,5-dimethyl-3-[N'-(3-nitrophenyl)carbamimidoyl]-2H-pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 4-amino-5,5-dimethyl-3-[N'-(3-nitrophenyl)carbamimidoyl]-2H-pyrrole-1-carboxylate is CC(C)(C)OC(=O)N1CC(/C(N)=N/c2cccc([N+](=O)[O-])c2)=C(N)C1(C)C.
What is the InChIKey of tert-butyl 4-amino-5,5-dimethyl-3-[N'-(3-nitrophenyl)carbamimidoyl]-2H-pyrrole-1-carboxylate?
The InChIKey is CXIKCPYXLVIEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O4/c1-17(2,3)27-16(24)22-10-13(14(19)18(22,4)5)15(20)21-11-7-6-8-12(9-11)23(25)26/h6-9H,10,19H2,1-5H3,(H2,20,21).
What are the key properties of tert-butyl 4-amino-5,5-dimethyl-3-[N'-(3-nitrophenyl)carbamimidoyl]-2H-pyrrole-1-carboxylate?
tert-butyl 4-amino-5,5-dimethyl-3-[N'-(3-nitrophenyl)carbamimidoyl]-2H-pyrrole-1-carboxylate has a molecular weight of 375.43 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-amino-5,5-dimethyl-3-[N'-(3-nitrophenyl)carbamimidoyl]-2H-pyrrole-1-carboxylate is sourced from PubChem (CID 121443996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).