N-tert-butyl-2-deuteriopyrrole-1-carboxamide

C9H14N2O — CID 134975771

IUPACN-tert-butyl-2-deuteriopyrrole-1-carboxamide
SMILES[2H]c1cccn1C(=O)NC(C)(C)C
InChIInChI=1S/C9H14N2O/c1-9(2,3)10-8(12)11-6-4-5-7-11/h4-7H,1-3H3,(H,10,12)/i6D
InChIKeyRREVSKDZUJCMEX-RAMDWTOOSA-N
MW167.23 g/mol
LogP1.84
Rot. Bonds

About N-tert-butyl-2-deuteriopyrrole-1-carboxamide

N-tert-butyl-2-deuteriopyrrole-1-carboxamide (PubChem CID 134975771) has the molecular formula C9H14N2O and a molecular weight of 167.23 g/mol. Its IUPAC name is N-tert-butyl-2-deuteriopyrrole-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-2-deuteriopyrrole-1-carboxamide
PubChem CID134975771
Molecular FormulaC9H14N2O
Molecular Weight167.23 g/mol
Exact Mass167.12
IUPAC NameN-tert-butyl-2-deuteriopyrrole-1-carboxamide
SMILES[2H]c1cccn1C(=O)NC(C)(C)C
InChIInChI=1S/C9H14N2O/c1-9(2,3)10-8(12)11-6-4-5-7-11/h4-7H,1-3H3,(H,10,12)/i6D
InChIKeyRREVSKDZUJCMEX-RAMDWTOOSA-N
XLogP1.84
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.23
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-deuteriopyrrole-1-carboxamide?
The IUPAC name of N-tert-butyl-2-deuteriopyrrole-1-carboxamide (CID 134975771) is N-tert-butyl-2-deuteriopyrrole-1-carboxamide.
What is the SMILES notation for N-tert-butyl-2-deuteriopyrrole-1-carboxamide?
The canonical SMILES for N-tert-butyl-2-deuteriopyrrole-1-carboxamide is [2H]c1cccn1C(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-deuteriopyrrole-1-carboxamide?
The InChIKey is RREVSKDZUJCMEX-RAMDWTOOSA-N. The full InChI is InChI=1S/C9H14N2O/c1-9(2,3)10-8(12)11-6-4-5-7-11/h4-7H,1-3H3,(H,10,12)/i6D.
What are the key properties of N-tert-butyl-2-deuteriopyrrole-1-carboxamide?
N-tert-butyl-2-deuteriopyrrole-1-carboxamide has a molecular weight of 167.23 g/mol, XLogP of 1.84, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-deuteriopyrrole-1-carboxamide is sourced from PubChem (CID 134975771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).