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

C14H16FNO2 — CID 159687428

IUPACN-[(2S)-3-fluoro-1-hydroxy-3-methylbutan-2-yl]pentalene-1-carboxamide
SMILESCC(C)(F)[C@H](CO)NC(=O)C1=C2C=CC=C2C=C1
InChIInChI=1S/C14H16FNO2/c1-14(2,15)12(8-17)16-13(18)11-7-6-9-4-3-5-10(9)11/h3-7,12,17H,8H2,1-2H3,(H,16,18)/t12-/m0/s1
InChIKeyMVZAARCAKIVCLO-LBPRGKRZSA-N
MW249.28 g/mol
LogP1.57
Rot. Bonds4

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

N-[(2S)-3-fluoro-1-hydroxy-3-methylbutan-2-yl]pentalene-1-carboxamide (PubChem CID 159687428) has the molecular formula C14H16FNO2 and a molecular weight of 249.28 g/mol. Its IUPAC name is N-[(2S)-3-fluoro-1-hydroxy-3-methylbutan-2-yl]pentalene-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-fluoro-1-hydroxy-3-methylbutan-2-yl]pentalene-1-carboxamide
PubChem CID159687428
Molecular FormulaC14H16FNO2
Molecular Weight249.28 g/mol
Exact Mass249.12
IUPAC NameN-[(2S)-3-fluoro-1-hydroxy-3-methylbutan-2-yl]pentalene-1-carboxamide
SMILESCC(C)(F)[C@H](CO)NC(=O)C1=C2C=CC=C2C=C1
InChIInChI=1S/C14H16FNO2/c1-14(2,15)12(8-17)16-13(18)11-7-6-9-4-3-5-10(9)11/h3-7,12,17H,8H2,1-2H3,(H,16,18)/t12-/m0/s1
InChIKeyMVZAARCAKIVCLO-LBPRGKRZSA-N
XLogP1.57
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-fluoro-1-hydroxy-3-methylbutan-2-yl]pentalene-1-carboxamide?
The IUPAC name of N-[(2S)-3-fluoro-1-hydroxy-3-methylbutan-2-yl]pentalene-1-carboxamide (CID 159687428) is N-[(2S)-3-fluoro-1-hydroxy-3-methylbutan-2-yl]pentalene-1-carboxamide.
What is the SMILES notation for N-[(2S)-3-fluoro-1-hydroxy-3-methylbutan-2-yl]pentalene-1-carboxamide?
The canonical SMILES for N-[(2S)-3-fluoro-1-hydroxy-3-methylbutan-2-yl]pentalene-1-carboxamide is CC(C)(F)[C@H](CO)NC(=O)C1=C2C=CC=C2C=C1.
What is the InChIKey of N-[(2S)-3-fluoro-1-hydroxy-3-methylbutan-2-yl]pentalene-1-carboxamide?
The InChIKey is MVZAARCAKIVCLO-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H16FNO2/c1-14(2,15)12(8-17)16-13(18)11-7-6-9-4-3-5-10(9)11/h3-7,12,17H,8H2,1-2H3,(H,16,18)/t12-/m0/s1.
What are the key properties of N-[(2S)-3-fluoro-1-hydroxy-3-methylbutan-2-yl]pentalene-1-carboxamide?
N-[(2S)-3-fluoro-1-hydroxy-3-methylbutan-2-yl]pentalene-1-carboxamide has a molecular weight of 249.28 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-fluoro-1-hydroxy-3-methylbutan-2-yl]pentalene-1-carboxamide is sourced from PubChem (CID 159687428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).