[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (3S)-3-fluoro-2-oxopiperidine-3-carboxylate

C16H26FNO3 — CID 71254298

IUPAC[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (3S)-3-fluoro-2-oxopiperidine-3-carboxylate
SMILESCC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)[C@]1(F)CCCNC1=O
InChIInChI=1S/C16H26FNO3/c1-10(2)12-6-5-11(3)9-13(12)21-15(20)16(17)7-4-8-18-14(16)19/h10-13H,4-9H2,1-3H3,(H,18,19)/t11-,12+,13-,16-/m0/s1
InChIKeyYXKBEPODSVSJND-ZWUHOBOKSA-N
MW299.39 g/mol
LogP2.61
Rot. Bonds3

About [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (3S)-3-fluoro-2-oxopiperidine-3-carboxylate

[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (3S)-3-fluoro-2-oxopiperidine-3-carboxylate (PubChem CID 71254298) has the molecular formula C16H26FNO3 and a molecular weight of 299.39 g/mol. Its IUPAC name is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (3S)-3-fluoro-2-oxopiperidine-3-carboxylate.

Molecular Properties

Compound Name[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (3S)-3-fluoro-2-oxopiperidine-3-carboxylate
PubChem CID71254298
Molecular FormulaC16H26FNO3
Molecular Weight299.39 g/mol
Exact Mass299.19
IUPAC Name[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (3S)-3-fluoro-2-oxopiperidine-3-carboxylate
SMILESCC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)[C@]1(F)CCCNC1=O
InChIInChI=1S/C16H26FNO3/c1-10(2)12-6-5-11(3)9-13(12)21-15(20)16(17)7-4-8-18-14(16)19/h10-13H,4-9H2,1-3H3,(H,18,19)/t11-,12+,13-,16-/m0/s1
InChIKeyYXKBEPODSVSJND-ZWUHOBOKSA-N
XLogP2.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (3S)-3-fluoro-2-oxopiperidine-3-carboxylate with MolForge

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Related Compounds

[(1S,2R)-2-propan-2-ylcyclohexyl] (3S)-3-fluoro-2-oxopyrrolidine-3-carboxylate
CID 130467781
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 1-fluoro-2,3-dihydroindene-1-carboxylate
CID 101266387
methyl 3-fluoro-2-oxopiperidine-3-carboxylate
CID 132595547
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,5S)-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylate
CID 15528515
(5-methyl-2-propan-2-ylcyclohexyl) 1-amino-4-methylcyclohexane-1-carboxylate
CID 63540758
(5-methyl-2-propan-2-ylcyclohexyl) 1-(aminomethyl)cyclopentane-1-carboxylate
CID 115433854
trans-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,3S)-1,2,2,3-tetramethylcyclopentane-1-carboxylate
CID 124527978
(5-methyl-2-propan-2-ylcyclohexyl) 1-amino-3-methylcyclohexane-1-carboxylate
CID 63542015
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate
CID 13308514
[(5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromoacetate
CID 172731984
[(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138995
[(2S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138993

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (3S)-3-fluoro-2-oxopiperidine-3-carboxylate?
The IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (3S)-3-fluoro-2-oxopiperidine-3-carboxylate (CID 71254298) is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (3S)-3-fluoro-2-oxopiperidine-3-carboxylate.
What is the SMILES notation for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (3S)-3-fluoro-2-oxopiperidine-3-carboxylate?
The canonical SMILES for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (3S)-3-fluoro-2-oxopiperidine-3-carboxylate is CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)[C@]1(F)CCCNC1=O.
What is the InChIKey of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (3S)-3-fluoro-2-oxopiperidine-3-carboxylate?
The InChIKey is YXKBEPODSVSJND-ZWUHOBOKSA-N. The full InChI is InChI=1S/C16H26FNO3/c1-10(2)12-6-5-11(3)9-13(12)21-15(20)16(17)7-4-8-18-14(16)19/h10-13H,4-9H2,1-3H3,(H,18,19)/t11-,12+,13-,16-/m0/s1.
What are the key properties of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (3S)-3-fluoro-2-oxopiperidine-3-carboxylate?
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (3S)-3-fluoro-2-oxopiperidine-3-carboxylate has a molecular weight of 299.39 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (3S)-3-fluoro-2-oxopiperidine-3-carboxylate is sourced from PubChem (CID 71254298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).