4,5-ditert-butyl-N-propan-2-yl-2,3-dihydropyrrole-1-carboxamide

C16H30N2O — CID 139306003

IUPAC4,5-ditert-butyl-N-propan-2-yl-2,3-dihydropyrrole-1-carboxamide
SMILESCC(C)NC(=O)N1CCC(C(C)(C)C)=C1C(C)(C)C
InChIInChI=1S/C16H30N2O/c1-11(2)17-14(19)18-10-9-12(15(3,4)5)13(18)16(6,7)8/h11H,9-10H2,1-8H3,(H,17,19)
InChIKeyJFPUTIVKVDIOPJ-UHFFFAOYSA-N
MW266.43 g/mol
LogP4.16
Rot. Bonds1

About 4,5-ditert-butyl-N-propan-2-yl-2,3-dihydropyrrole-1-carboxamide

4,5-ditert-butyl-N-propan-2-yl-2,3-dihydropyrrole-1-carboxamide (PubChem CID 139306003) has the molecular formula C16H30N2O and a molecular weight of 266.43 g/mol. Its IUPAC name is 4,5-ditert-butyl-N-propan-2-yl-2,3-dihydropyrrole-1-carboxamide.

Molecular Properties

Compound Name4,5-ditert-butyl-N-propan-2-yl-2,3-dihydropyrrole-1-carboxamide
PubChem CID139306003
Molecular FormulaC16H30N2O
Molecular Weight266.43 g/mol
Exact Mass266.24
IUPAC Name4,5-ditert-butyl-N-propan-2-yl-2,3-dihydropyrrole-1-carboxamide
SMILESCC(C)NC(=O)N1CCC(C(C)(C)C)=C1C(C)(C)C
InChIInChI=1S/C16H30N2O/c1-11(2)17-14(19)18-10-9-12(15(3,4)5)13(18)16(6,7)8/h11H,9-10H2,1-8H3,(H,17,19)
InChIKeyJFPUTIVKVDIOPJ-UHFFFAOYSA-N
XLogP4.16
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.43
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,5-ditert-butyl-N-propan-2-yl-2,3-dihydropyrrole-1-carboxamide?
The IUPAC name of 4,5-ditert-butyl-N-propan-2-yl-2,3-dihydropyrrole-1-carboxamide (CID 139306003) is 4,5-ditert-butyl-N-propan-2-yl-2,3-dihydropyrrole-1-carboxamide.
What is the SMILES notation for 4,5-ditert-butyl-N-propan-2-yl-2,3-dihydropyrrole-1-carboxamide?
The canonical SMILES for 4,5-ditert-butyl-N-propan-2-yl-2,3-dihydropyrrole-1-carboxamide is CC(C)NC(=O)N1CCC(C(C)(C)C)=C1C(C)(C)C.
What is the InChIKey of 4,5-ditert-butyl-N-propan-2-yl-2,3-dihydropyrrole-1-carboxamide?
The InChIKey is JFPUTIVKVDIOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O/c1-11(2)17-14(19)18-10-9-12(15(3,4)5)13(18)16(6,7)8/h11H,9-10H2,1-8H3,(H,17,19).
What are the key properties of 4,5-ditert-butyl-N-propan-2-yl-2,3-dihydropyrrole-1-carboxamide?
4,5-ditert-butyl-N-propan-2-yl-2,3-dihydropyrrole-1-carboxamide has a molecular weight of 266.43 g/mol, XLogP of 4.16, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-ditert-butyl-N-propan-2-yl-2,3-dihydropyrrole-1-carboxamide is sourced from PubChem (CID 139306003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).