N-[1-hydroxy-2-(hydroxymethyl)-3-methylbutan-2-yl]pentalene-1-carboxamide

C15H19NO3 — CID 172826515

IUPACN-[1-hydroxy-2-(hydroxymethyl)-3-methylbutan-2-yl]pentalene-1-carboxamide
SMILESCC(C)C(CO)(CO)NC(=O)C1=CC=C2C=CC=C21
InChIInChI=1S/C15H19NO3/c1-10(2)15(8-17,9-18)16-14(19)13-7-6-11-4-3-5-12(11)13/h3-7,10,17-18H,8-9H2,1-2H3,(H,16,19)
InChIKeyUXZCUOPKDOEDSF-UHFFFAOYSA-N
MW261.32 g/mol
LogP0.84
Rot. Bonds5

About N-[1-hydroxy-2-(hydroxymethyl)-3-methylbutan-2-yl]pentalene-1-carboxamide

N-[1-hydroxy-2-(hydroxymethyl)-3-methylbutan-2-yl]pentalene-1-carboxamide (PubChem CID 172826515) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is N-[1-hydroxy-2-(hydroxymethyl)-3-methylbutan-2-yl]pentalene-1-carboxamide.

Molecular Properties

Compound NameN-[1-hydroxy-2-(hydroxymethyl)-3-methylbutan-2-yl]pentalene-1-carboxamide
PubChem CID172826515
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC NameN-[1-hydroxy-2-(hydroxymethyl)-3-methylbutan-2-yl]pentalene-1-carboxamide
SMILESCC(C)C(CO)(CO)NC(=O)C1=CC=C2C=CC=C21
InChIInChI=1S/C15H19NO3/c1-10(2)15(8-17,9-18)16-14(19)13-7-6-11-4-3-5-12(11)13/h3-7,10,17-18H,8-9H2,1-2H3,(H,16,19)
InChIKeyUXZCUOPKDOEDSF-UHFFFAOYSA-N
XLogP0.84
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-hydroxy-2-(hydroxymethyl)-3-methylbutan-2-yl]pentalene-1-carboxamide?
The IUPAC name of N-[1-hydroxy-2-(hydroxymethyl)-3-methylbutan-2-yl]pentalene-1-carboxamide (CID 172826515) is N-[1-hydroxy-2-(hydroxymethyl)-3-methylbutan-2-yl]pentalene-1-carboxamide.
What is the SMILES notation for N-[1-hydroxy-2-(hydroxymethyl)-3-methylbutan-2-yl]pentalene-1-carboxamide?
The canonical SMILES for N-[1-hydroxy-2-(hydroxymethyl)-3-methylbutan-2-yl]pentalene-1-carboxamide is CC(C)C(CO)(CO)NC(=O)C1=CC=C2C=CC=C21.
What is the InChIKey of N-[1-hydroxy-2-(hydroxymethyl)-3-methylbutan-2-yl]pentalene-1-carboxamide?
The InChIKey is UXZCUOPKDOEDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-10(2)15(8-17,9-18)16-14(19)13-7-6-11-4-3-5-12(11)13/h3-7,10,17-18H,8-9H2,1-2H3,(H,16,19).
What are the key properties of N-[1-hydroxy-2-(hydroxymethyl)-3-methylbutan-2-yl]pentalene-1-carboxamide?
N-[1-hydroxy-2-(hydroxymethyl)-3-methylbutan-2-yl]pentalene-1-carboxamide has a molecular weight of 261.32 g/mol, XLogP of 0.84, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-hydroxy-2-(hydroxymethyl)-3-methylbutan-2-yl]pentalene-1-carboxamide is sourced from PubChem (CID 172826515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).