[(2S,3S)-3-(2-methoxyethoxy)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone

C18H23N3O3 — CID 97470829

IUPAC[(2S,3S)-3-(2-methoxyethoxy)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
SMILESCOCCO[C@H]1CCN(C(=O)c2ccc[nH]2)[C@H]1Cc1ccncc1
InChIInChI=1S/C18H23N3O3/c1-23-11-12-24-17-6-10-21(18(22)15-3-2-7-20-15)16(17)13-14-4-8-19-9-5-14/h2-5,7-9,16-17,20H,6,10-13H2,1H3/t16-,17-/m0/s1
InChIKeyVOBKCRPUCMXTNR-IRXDYDNUSA-N
MW329.40 g/mol
LogP1.90
Rot. Bonds7

About [(2S,3S)-3-(2-methoxyethoxy)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone

[(2S,3S)-3-(2-methoxyethoxy)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone (PubChem CID 97470829) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is [(2S,3S)-3-(2-methoxyethoxy)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Name[(2S,3S)-3-(2-methoxyethoxy)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
PubChem CID97470829
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name[(2S,3S)-3-(2-methoxyethoxy)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
SMILESCOCCO[C@H]1CCN(C(=O)c2ccc[nH]2)[C@H]1Cc1ccncc1
InChIInChI=1S/C18H23N3O3/c1-23-11-12-24-17-6-10-21(18(22)15-3-2-7-20-15)16(17)13-14-4-8-19-9-5-14/h2-5,7-9,16-17,20H,6,10-13H2,1H3/t16-,17-/m0/s1
InChIKeyVOBKCRPUCMXTNR-IRXDYDNUSA-N
XLogP1.90
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [(2S,3S)-3-(2-methoxyethoxy)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone?
The IUPAC name of [(2S,3S)-3-(2-methoxyethoxy)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone (CID 97470829) is [(2S,3S)-3-(2-methoxyethoxy)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone.
What is the SMILES notation for [(2S,3S)-3-(2-methoxyethoxy)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone?
The canonical SMILES for [(2S,3S)-3-(2-methoxyethoxy)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone is COCCO[C@H]1CCN(C(=O)c2ccc[nH]2)[C@H]1Cc1ccncc1.
What is the InChIKey of [(2S,3S)-3-(2-methoxyethoxy)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone?
The InChIKey is VOBKCRPUCMXTNR-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-23-11-12-24-17-6-10-21(18(22)15-3-2-7-20-15)16(17)13-14-4-8-19-9-5-14/h2-5,7-9,16-17,20H,6,10-13H2,1H3/t16-,17-/m0/s1.
What are the key properties of [(2S,3S)-3-(2-methoxyethoxy)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone?
[(2S,3S)-3-(2-methoxyethoxy)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone has a molecular weight of 329.40 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-(2-methoxyethoxy)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 97470829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).