[3-[(2R)-6-phenylhexan-2-yl]-2-pyridinyl] hydrogen carbonate

C18H21NO3 — CID 118915575

IUPAC[3-[(2R)-6-phenylhexan-2-yl]-2-pyridinyl] hydrogen carbonate
SMILESC[C@H](CCCCc1ccccc1)c1cccnc1OC(=O)O
InChIInChI=1S/C18H21NO3/c1-14(8-5-6-11-15-9-3-2-4-10-15)16-12-7-13-19-17(16)22-18(20)21/h2-4,7,9-10,12-14H,5-6,8,11H2,1H3,(H,20,21)/t14-/m1/s1
InChIKeyFOFNRSVJLQKANM-CQSZACIVSA-N
MW299.37 g/mol
LogP4.65
Rot. Bonds7

About [3-[(2R)-6-phenylhexan-2-yl]-2-pyridinyl] hydrogen carbonate

[3-[(2R)-6-phenylhexan-2-yl]-2-pyridinyl] hydrogen carbonate (PubChem CID 118915575) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is [3-[(2R)-6-phenylhexan-2-yl]-2-pyridinyl] hydrogen carbonate.

Molecular Properties

Compound Name[3-[(2R)-6-phenylhexan-2-yl]-2-pyridinyl] hydrogen carbonate
PubChem CID118915575
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name[3-[(2R)-6-phenylhexan-2-yl]-2-pyridinyl] hydrogen carbonate
SMILESC[C@H](CCCCc1ccccc1)c1cccnc1OC(=O)O
InChIInChI=1S/C18H21NO3/c1-14(8-5-6-11-15-9-3-2-4-10-15)16-12-7-13-19-17(16)22-18(20)21/h2-4,7,9-10,12-14H,5-6,8,11H2,1H3,(H,20,21)/t14-/m1/s1
InChIKeyFOFNRSVJLQKANM-CQSZACIVSA-N
XLogP4.65
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-phenylhexan-2-yl hydrogen carbonate
CID 67179658
N-phenyl-2-(6-phenylhexan-2-yl)benzamide
CID 177445932
4-(7-phenylheptan-2-yl)pyridine
CID 14883828
6-phenylhexan-2-ylbenzene
CID 19704587
4-(2-sulfooxy-3-pyridinyl)pentane-1-sulfonic acid
CID 165177685
1-(2-methoxy-3-pyridinyl)-N-methyl-4-phenylbutan-1-amine
CID 105139852
(3-sulfanyl-2-pyridinyl) hydrogen carbonate
CID 68785765
1-dimethoxyphosphanyl-3-methyl-8-phenyloctan-2-one
CID 129208043
(2S,3R)-3-hydroxy-2-methyl-7-phenylheptanoic acid
CID 57188911
7-phenyl-2-propan-2-ylheptanoic acid
CID 15660880
2-(8-phenyloctyl)propanedioic acid
CID 20544236
methyl 2-amino-6-phenylhexanoate
CID 76830671

Frequently Asked Questions

What is the IUPAC name of [3-[(2R)-6-phenylhexan-2-yl]-2-pyridinyl] hydrogen carbonate?
The IUPAC name of [3-[(2R)-6-phenylhexan-2-yl]-2-pyridinyl] hydrogen carbonate (CID 118915575) is [3-[(2R)-6-phenylhexan-2-yl]-2-pyridinyl] hydrogen carbonate.
What is the SMILES notation for [3-[(2R)-6-phenylhexan-2-yl]-2-pyridinyl] hydrogen carbonate?
The canonical SMILES for [3-[(2R)-6-phenylhexan-2-yl]-2-pyridinyl] hydrogen carbonate is C[C@H](CCCCc1ccccc1)c1cccnc1OC(=O)O.
What is the InChIKey of [3-[(2R)-6-phenylhexan-2-yl]-2-pyridinyl] hydrogen carbonate?
The InChIKey is FOFNRSVJLQKANM-CQSZACIVSA-N. The full InChI is InChI=1S/C18H21NO3/c1-14(8-5-6-11-15-9-3-2-4-10-15)16-12-7-13-19-17(16)22-18(20)21/h2-4,7,9-10,12-14H,5-6,8,11H2,1H3,(H,20,21)/t14-/m1/s1.
What are the key properties of [3-[(2R)-6-phenylhexan-2-yl]-2-pyridinyl] hydrogen carbonate?
[3-[(2R)-6-phenylhexan-2-yl]-2-pyridinyl] hydrogen carbonate has a molecular weight of 299.37 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2R)-6-phenylhexan-2-yl]-2-pyridinyl] hydrogen carbonate is sourced from PubChem (CID 118915575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).