N-[(2R)-3,3-dimethylbutan-2-yl]pentalene-1-carboxamide

C15H19NO — CID 141292928

IUPACN-[(2R)-3,3-dimethylbutan-2-yl]pentalene-1-carboxamide
SMILESC[C@@H](NC(=O)C1=C2C=CC=C2C=C1)C(C)(C)C
InChIInChI=1S/C15H19NO/c1-10(15(2,3)4)16-14(17)13-9-8-11-6-5-7-12(11)13/h5-10H,1-4H3,(H,16,17)/t10-/m1/s1
InChIKeyBOIAVTUGKIAVRU-SNVBAGLBSA-N
MW229.32 g/mol
LogP2.90
Rot. Bonds2

About N-[(2R)-3,3-dimethylbutan-2-yl]pentalene-1-carboxamide

N-[(2R)-3,3-dimethylbutan-2-yl]pentalene-1-carboxamide (PubChem CID 141292928) has the molecular formula C15H19NO and a molecular weight of 229.32 g/mol. Its IUPAC name is N-[(2R)-3,3-dimethylbutan-2-yl]pentalene-1-carboxamide.

Molecular Properties

Compound NameN-[(2R)-3,3-dimethylbutan-2-yl]pentalene-1-carboxamide
PubChem CID141292928
Molecular FormulaC15H19NO
Molecular Weight229.32 g/mol
Exact Mass229.15
IUPAC NameN-[(2R)-3,3-dimethylbutan-2-yl]pentalene-1-carboxamide
SMILESC[C@@H](NC(=O)C1=C2C=CC=C2C=C1)C(C)(C)C
InChIInChI=1S/C15H19NO/c1-10(15(2,3)4)16-14(17)13-9-8-11-6-5-7-12(11)13/h5-10H,1-4H3,(H,16,17)/t10-/m1/s1
InChIKeyBOIAVTUGKIAVRU-SNVBAGLBSA-N
XLogP2.90
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3,3-dimethylbutan-2-yl]pentalene-1-carboxamide?
The IUPAC name of N-[(2R)-3,3-dimethylbutan-2-yl]pentalene-1-carboxamide (CID 141292928) is N-[(2R)-3,3-dimethylbutan-2-yl]pentalene-1-carboxamide.
What is the SMILES notation for N-[(2R)-3,3-dimethylbutan-2-yl]pentalene-1-carboxamide?
The canonical SMILES for N-[(2R)-3,3-dimethylbutan-2-yl]pentalene-1-carboxamide is C[C@@H](NC(=O)C1=C2C=CC=C2C=C1)C(C)(C)C.
What is the InChIKey of N-[(2R)-3,3-dimethylbutan-2-yl]pentalene-1-carboxamide?
The InChIKey is BOIAVTUGKIAVRU-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H19NO/c1-10(15(2,3)4)16-14(17)13-9-8-11-6-5-7-12(11)13/h5-10H,1-4H3,(H,16,17)/t10-/m1/s1.
What are the key properties of N-[(2R)-3,3-dimethylbutan-2-yl]pentalene-1-carboxamide?
N-[(2R)-3,3-dimethylbutan-2-yl]pentalene-1-carboxamide has a molecular weight of 229.32 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3,3-dimethylbutan-2-yl]pentalene-1-carboxamide is sourced from PubChem (CID 141292928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).