(3S,4S)-1-[(6-ethoxy-3-pyridinyl)methyl]-4-pyrrolidin-1-ylpyrrolidin-3-ol

C16H25N3O2 — CID 77081255

IUPAC(3S,4S)-1-[(6-ethoxy-3-pyridinyl)methyl]-4-pyrrolidin-1-ylpyrrolidin-3-ol
SMILESCCOc1ccc(CN2C[C@H](O)[C@@H](N3CCCC3)C2)cn1
InChIInChI=1S/C16H25N3O2/c1-2-21-16-6-5-13(9-17-16)10-18-11-14(15(20)12-18)19-7-3-4-8-19/h5-6,9,14-15,20H,2-4,7-8,10-12H2,1H3/t14-,15-/m0/s1
InChIKeyMTMCUZULEBTALI-GJZGRUSLSA-N
MW291.39 g/mol
LogP1.12
Rot. Bonds5

About (3S,4S)-1-[(6-ethoxy-3-pyridinyl)methyl]-4-pyrrolidin-1-ylpyrrolidin-3-ol

(3S,4S)-1-[(6-ethoxy-3-pyridinyl)methyl]-4-pyrrolidin-1-ylpyrrolidin-3-ol (PubChem CID 77081255) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is (3S,4S)-1-[(6-ethoxy-3-pyridinyl)methyl]-4-pyrrolidin-1-ylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-1-[(6-ethoxy-3-pyridinyl)methyl]-4-pyrrolidin-1-ylpyrrolidin-3-ol
PubChem CID77081255
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name(3S,4S)-1-[(6-ethoxy-3-pyridinyl)methyl]-4-pyrrolidin-1-ylpyrrolidin-3-ol
SMILESCCOc1ccc(CN2C[C@H](O)[C@@H](N3CCCC3)C2)cn1
InChIInChI=1S/C16H25N3O2/c1-2-21-16-6-5-13(9-17-16)10-18-11-14(15(20)12-18)19-7-3-4-8-19/h5-6,9,14-15,20H,2-4,7-8,10-12H2,1H3/t14-,15-/m0/s1
InChIKeyMTMCUZULEBTALI-GJZGRUSLSA-N
XLogP1.12
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(6-ethoxy-3-pyridinyl)methyl]-4-pyrrolidin-1-ylpyrrolidin-3-ol?
The IUPAC name of (3S,4S)-1-[(6-ethoxy-3-pyridinyl)methyl]-4-pyrrolidin-1-ylpyrrolidin-3-ol (CID 77081255) is (3S,4S)-1-[(6-ethoxy-3-pyridinyl)methyl]-4-pyrrolidin-1-ylpyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-1-[(6-ethoxy-3-pyridinyl)methyl]-4-pyrrolidin-1-ylpyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-1-[(6-ethoxy-3-pyridinyl)methyl]-4-pyrrolidin-1-ylpyrrolidin-3-ol is CCOc1ccc(CN2C[C@H](O)[C@@H](N3CCCC3)C2)cn1.
What is the InChIKey of (3S,4S)-1-[(6-ethoxy-3-pyridinyl)methyl]-4-pyrrolidin-1-ylpyrrolidin-3-ol?
The InChIKey is MTMCUZULEBTALI-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-2-21-16-6-5-13(9-17-16)10-18-11-14(15(20)12-18)19-7-3-4-8-19/h5-6,9,14-15,20H,2-4,7-8,10-12H2,1H3/t14-,15-/m0/s1.
What are the key properties of (3S,4S)-1-[(6-ethoxy-3-pyridinyl)methyl]-4-pyrrolidin-1-ylpyrrolidin-3-ol?
(3S,4S)-1-[(6-ethoxy-3-pyridinyl)methyl]-4-pyrrolidin-1-ylpyrrolidin-3-ol has a molecular weight of 291.39 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(6-ethoxy-3-pyridinyl)methyl]-4-pyrrolidin-1-ylpyrrolidin-3-ol is sourced from PubChem (CID 77081255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).