benzoic acid;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine

C24H26N2O4 — CID 137374707

IUPACbenzoic acid;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine
SMILESCN1CCC[C@H]1c1cccnc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C10H14N2.2C7H6O2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9;2*8-7(9)6-4-2-1-3-5-6/h2,4,6,8,10H,3,5,7H2,1H3;2*1-5H,(H,8,9)/t10-;;/m0../s1
InChIKeyLCIXNIOWBVHUFG-XRIOVQLTSA-N
MW406.48 g/mol
LogP4.62
Rot. Bonds3

About benzoic acid;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine

benzoic acid;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine (PubChem CID 137374707) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is benzoic acid;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine.

Molecular Properties

Compound Namebenzoic acid;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine
PubChem CID137374707
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Namebenzoic acid;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine
SMILESCN1CCC[C@H]1c1cccnc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C10H14N2.2C7H6O2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9;2*8-7(9)6-4-2-1-3-5-6/h2,4,6,8,10H,3,5,7H2,1H3;2*1-5H,(H,8,9)/t10-;;/m0../s1
InChIKeyLCIXNIOWBVHUFG-XRIOVQLTSA-N
XLogP4.62
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzoic acid;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine?
The IUPAC name of benzoic acid;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine (CID 137374707) is benzoic acid;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine.
What is the SMILES notation for benzoic acid;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine?
The canonical SMILES for benzoic acid;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine is CN1CCC[C@H]1c1cccnc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine?
The InChIKey is LCIXNIOWBVHUFG-XRIOVQLTSA-N. The full InChI is InChI=1S/C10H14N2.2C7H6O2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9;2*8-7(9)6-4-2-1-3-5-6/h2,4,6,8,10H,3,5,7H2,1H3;2*1-5H,(H,8,9)/t10-;;/m0../s1.
What are the key properties of benzoic acid;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine?
benzoic acid;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine has a molecular weight of 406.48 g/mol, XLogP of 4.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine is sourced from PubChem (CID 137374707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).