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

C15H19NO2 — CID 141292862

IUPACN-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]pentalene-1-carboxamide
SMILESCC(C)(C)[C@@H](CO)NC(=O)C1=CC=C2C=CC=C21
InChIInChI=1S/C15H19NO2/c1-15(2,3)13(9-17)16-14(18)12-8-7-10-5-4-6-11(10)12/h4-8,13,17H,9H2,1-3H3,(H,16,18)/t13-/m1/s1
InChIKeyYNZYKPIVVIWDGU-CYBMUJFWSA-N
MW245.32 g/mol
LogP1.87
Rot. Bonds3

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

N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]pentalene-1-carboxamide (PubChem CID 141292862) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]pentalene-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]pentalene-1-carboxamide
PubChem CID141292862
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC NameN-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]pentalene-1-carboxamide
SMILESCC(C)(C)[C@@H](CO)NC(=O)C1=CC=C2C=CC=C21
InChIInChI=1S/C15H19NO2/c1-15(2,3)13(9-17)16-14(18)12-8-7-10-5-4-6-11(10)12/h4-8,13,17H,9H2,1-3H3,(H,16,18)/t13-/m1/s1
InChIKeyYNZYKPIVVIWDGU-CYBMUJFWSA-N
XLogP1.87
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]pentalene-1-carboxamide?
The IUPAC name of N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]pentalene-1-carboxamide (CID 141292862) is N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]pentalene-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]pentalene-1-carboxamide?
The canonical SMILES for N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]pentalene-1-carboxamide is CC(C)(C)[C@@H](CO)NC(=O)C1=CC=C2C=CC=C21.
What is the InChIKey of N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]pentalene-1-carboxamide?
The InChIKey is YNZYKPIVVIWDGU-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H19NO2/c1-15(2,3)13(9-17)16-14(18)12-8-7-10-5-4-6-11(10)12/h4-8,13,17H,9H2,1-3H3,(H,16,18)/t13-/m1/s1.
What are the key properties of N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]pentalene-1-carboxamide?
N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]pentalene-1-carboxamide has a molecular weight of 245.32 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]pentalene-1-carboxamide is sourced from PubChem (CID 141292862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).