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

C14H17NO2 — CID 141292854

IUPACN-[(2S)-1-hydroxy-3-methylbutan-2-yl]pentalene-1-carboxamide
SMILESCC(C)[C@@H](CO)NC(=O)C1=CC=C2C=CC=C21
InChIInChI=1S/C14H17NO2/c1-9(2)13(8-16)15-14(17)12-7-6-10-4-3-5-11(10)12/h3-7,9,13,16H,8H2,1-2H3,(H,15,17)/t13-/m1/s1
InChIKeyZVGHZZYDDZEVNM-CYBMUJFWSA-N
MW231.30 g/mol
LogP1.48
Rot. Bonds4

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

N-[(2S)-1-hydroxy-3-methylbutan-2-yl]pentalene-1-carboxamide (PubChem CID 141292854) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is N-[(2S)-1-hydroxy-3-methylbutan-2-yl]pentalene-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-hydroxy-3-methylbutan-2-yl]pentalene-1-carboxamide
PubChem CID141292854
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC NameN-[(2S)-1-hydroxy-3-methylbutan-2-yl]pentalene-1-carboxamide
SMILESCC(C)[C@@H](CO)NC(=O)C1=CC=C2C=CC=C21
InChIInChI=1S/C14H17NO2/c1-9(2)13(8-16)15-14(17)12-7-6-10-4-3-5-11(10)12/h3-7,9,13,16H,8H2,1-2H3,(H,15,17)/t13-/m1/s1
InChIKeyZVGHZZYDDZEVNM-CYBMUJFWSA-N
XLogP1.48
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.48
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-methylbutan-2-yl]pentalene-1-carboxamide?
The IUPAC name of N-[(2S)-1-hydroxy-3-methylbutan-2-yl]pentalene-1-carboxamide (CID 141292854) is N-[(2S)-1-hydroxy-3-methylbutan-2-yl]pentalene-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-hydroxy-3-methylbutan-2-yl]pentalene-1-carboxamide?
The canonical SMILES for N-[(2S)-1-hydroxy-3-methylbutan-2-yl]pentalene-1-carboxamide is CC(C)[C@@H](CO)NC(=O)C1=CC=C2C=CC=C21.
What is the InChIKey of N-[(2S)-1-hydroxy-3-methylbutan-2-yl]pentalene-1-carboxamide?
The InChIKey is ZVGHZZYDDZEVNM-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H17NO2/c1-9(2)13(8-16)15-14(17)12-7-6-10-4-3-5-11(10)12/h3-7,9,13,16H,8H2,1-2H3,(H,15,17)/t13-/m1/s1.
What are the key properties of N-[(2S)-1-hydroxy-3-methylbutan-2-yl]pentalene-1-carboxamide?
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]pentalene-1-carboxamide has a molecular weight of 231.30 g/mol, XLogP of 1.48, 4 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-methylbutan-2-yl]pentalene-1-carboxamide is sourced from PubChem (CID 141292854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).