[(3S)-1-methyl-1-(2-phenylethyl)pyrrolidin-1-ium-3-yl] 9H-xanthene-9-carboxylate

C27H28NO3+ — CID 10345619

IUPAC[(3S)-1-methyl-1-(2-phenylethyl)pyrrolidin-1-ium-3-yl] 9H-xanthene-9-carboxylate
SMILESC[N+]1(CCc2ccccc2)CC[C@H](OC(=O)C2c3ccccc3Oc3ccccc32)C1
InChIInChI=1S/C27H28NO3/c1-28(17-15-20-9-3-2-4-10-20)18-16-21(19-28)30-27(29)26-22-11-5-7-13-24(22)31-25-14-8-6-12-23(25)26/h2-14,21,26H,15-19H2,1H3/q+1/t21-,28?/m0/s1
InChIKeyKLVRPUMDHOWATF-QDLLFRBVSA-N
MW414.53 g/mol
LogP4.93
Rot. Bonds5

About [(3S)-1-methyl-1-(2-phenylethyl)pyrrolidin-1-ium-3-yl] 9H-xanthene-9-carboxylate

[(3S)-1-methyl-1-(2-phenylethyl)pyrrolidin-1-ium-3-yl] 9H-xanthene-9-carboxylate (PubChem CID 10345619) has the molecular formula C27H28NO3+ and a molecular weight of 414.53 g/mol. Its IUPAC name is [(3S)-1-methyl-1-(2-phenylethyl)pyrrolidin-1-ium-3-yl] 9H-xanthene-9-carboxylate.

Molecular Properties

Compound Name[(3S)-1-methyl-1-(2-phenylethyl)pyrrolidin-1-ium-3-yl] 9H-xanthene-9-carboxylate
PubChem CID10345619
Molecular FormulaC27H28NO3+
Molecular Weight414.53 g/mol
Exact Mass414.21
IUPAC Name[(3S)-1-methyl-1-(2-phenylethyl)pyrrolidin-1-ium-3-yl] 9H-xanthene-9-carboxylate
SMILESC[N+]1(CCc2ccccc2)CC[C@H](OC(=O)C2c3ccccc3Oc3ccccc32)C1
InChIInChI=1S/C27H28NO3/c1-28(17-15-20-9-3-2-4-10-20)18-16-21(19-28)30-27(29)26-22-11-5-7-13-24(22)31-25-14-8-6-12-23(25)26/h2-14,21,26H,15-19H2,1H3/q+1/t21-,28?/m0/s1
InChIKeyKLVRPUMDHOWATF-QDLLFRBVSA-N
XLogP4.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-methyl-1-(2-phenylethyl)pyrrolidin-1-ium-3-yl] 9H-xanthene-9-carboxylate?
The IUPAC name of [(3S)-1-methyl-1-(2-phenylethyl)pyrrolidin-1-ium-3-yl] 9H-xanthene-9-carboxylate (CID 10345619) is [(3S)-1-methyl-1-(2-phenylethyl)pyrrolidin-1-ium-3-yl] 9H-xanthene-9-carboxylate.
What is the SMILES notation for [(3S)-1-methyl-1-(2-phenylethyl)pyrrolidin-1-ium-3-yl] 9H-xanthene-9-carboxylate?
The canonical SMILES for [(3S)-1-methyl-1-(2-phenylethyl)pyrrolidin-1-ium-3-yl] 9H-xanthene-9-carboxylate is C[N+]1(CCc2ccccc2)CC[C@H](OC(=O)C2c3ccccc3Oc3ccccc32)C1.
What is the InChIKey of [(3S)-1-methyl-1-(2-phenylethyl)pyrrolidin-1-ium-3-yl] 9H-xanthene-9-carboxylate?
The InChIKey is KLVRPUMDHOWATF-QDLLFRBVSA-N. The full InChI is InChI=1S/C27H28NO3/c1-28(17-15-20-9-3-2-4-10-20)18-16-21(19-28)30-27(29)26-22-11-5-7-13-24(22)31-25-14-8-6-12-23(25)26/h2-14,21,26H,15-19H2,1H3/q+1/t21-,28?/m0/s1.
What are the key properties of [(3S)-1-methyl-1-(2-phenylethyl)pyrrolidin-1-ium-3-yl] 9H-xanthene-9-carboxylate?
[(3S)-1-methyl-1-(2-phenylethyl)pyrrolidin-1-ium-3-yl] 9H-xanthene-9-carboxylate has a molecular weight of 414.53 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-methyl-1-(2-phenylethyl)pyrrolidin-1-ium-3-yl] 9H-xanthene-9-carboxylate is sourced from PubChem (CID 10345619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).