[(3S)-3-(3-phenylpropoxy)pyrrolidin-1-yl]-pyridin-4-ylmethanone

C19H22N2O2 — CID 96530011

IUPAC[(3S)-3-(3-phenylpropoxy)pyrrolidin-1-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1CC[C@H](OCCCc2ccccc2)C1
InChIInChI=1S/C19H22N2O2/c22-19(17-8-11-20-12-9-17)21-13-10-18(15-21)23-14-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-9,11-12,18H,4,7,10,13-15H2/t18-/m0/s1
InChIKeyCESLYRQXYJVVRV-SFHVURJKSA-N
MW310.40 g/mol
LogP2.95
Rot. Bonds6

About [(3S)-3-(3-phenylpropoxy)pyrrolidin-1-yl]-pyridin-4-ylmethanone

[(3S)-3-(3-phenylpropoxy)pyrrolidin-1-yl]-pyridin-4-ylmethanone (PubChem CID 96530011) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is [(3S)-3-(3-phenylpropoxy)pyrrolidin-1-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[(3S)-3-(3-phenylpropoxy)pyrrolidin-1-yl]-pyridin-4-ylmethanone
PubChem CID96530011
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Name[(3S)-3-(3-phenylpropoxy)pyrrolidin-1-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1CC[C@H](OCCCc2ccccc2)C1
InChIInChI=1S/C19H22N2O2/c22-19(17-8-11-20-12-9-17)21-13-10-18(15-21)23-14-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-9,11-12,18H,4,7,10,13-15H2/t18-/m0/s1
InChIKeyCESLYRQXYJVVRV-SFHVURJKSA-N
XLogP2.95
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(3-phenylpropoxy)pyrrolidin-1-yl]-pyridin-4-ylmethanone?
The IUPAC name of [(3S)-3-(3-phenylpropoxy)pyrrolidin-1-yl]-pyridin-4-ylmethanone (CID 96530011) is [(3S)-3-(3-phenylpropoxy)pyrrolidin-1-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [(3S)-3-(3-phenylpropoxy)pyrrolidin-1-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [(3S)-3-(3-phenylpropoxy)pyrrolidin-1-yl]-pyridin-4-ylmethanone is O=C(c1ccncc1)N1CC[C@H](OCCCc2ccccc2)C1.
What is the InChIKey of [(3S)-3-(3-phenylpropoxy)pyrrolidin-1-yl]-pyridin-4-ylmethanone?
The InChIKey is CESLYRQXYJVVRV-SFHVURJKSA-N. The full InChI is InChI=1S/C19H22N2O2/c22-19(17-8-11-20-12-9-17)21-13-10-18(15-21)23-14-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-9,11-12,18H,4,7,10,13-15H2/t18-/m0/s1.
What are the key properties of [(3S)-3-(3-phenylpropoxy)pyrrolidin-1-yl]-pyridin-4-ylmethanone?
[(3S)-3-(3-phenylpropoxy)pyrrolidin-1-yl]-pyridin-4-ylmethanone has a molecular weight of 310.40 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(3-phenylpropoxy)pyrrolidin-1-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 96530011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).