[(2S,3S)-3-hydroxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-(oxan-4-yl)methanone

C16H22N2O3 — CID 97470542

IUPAC[(2S,3S)-3-hydroxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)N1CC[C@H](O)[C@@H]1Cc1cccnc1
InChIInChI=1S/C16H22N2O3/c19-15-3-7-18(16(20)13-4-8-21-9-5-13)14(15)10-12-2-1-6-17-11-12/h1-2,6,11,13-15,19H,3-5,7-10H2/t14-,15-/m0/s1
InChIKeyOMMRHQKZTJZUOS-GJZGRUSLSA-N
MW290.36 g/mol
LogP1.01
Rot. Bonds3

About [(2S,3S)-3-hydroxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-(oxan-4-yl)methanone

[(2S,3S)-3-hydroxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-(oxan-4-yl)methanone (PubChem CID 97470542) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is [(2S,3S)-3-hydroxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[(2S,3S)-3-hydroxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-(oxan-4-yl)methanone
PubChem CID97470542
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name[(2S,3S)-3-hydroxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)N1CC[C@H](O)[C@@H]1Cc1cccnc1
InChIInChI=1S/C16H22N2O3/c19-15-3-7-18(16(20)13-4-8-21-9-5-13)14(15)10-12-2-1-6-17-11-12/h1-2,6,11,13-15,19H,3-5,7-10H2/t14-,15-/m0/s1
InChIKeyOMMRHQKZTJZUOS-GJZGRUSLSA-N
XLogP1.01
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-hydroxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-(oxan-4-yl)methanone?
The IUPAC name of [(2S,3S)-3-hydroxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-(oxan-4-yl)methanone (CID 97470542) is [(2S,3S)-3-hydroxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [(2S,3S)-3-hydroxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [(2S,3S)-3-hydroxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-(oxan-4-yl)methanone is O=C(C1CCOCC1)N1CC[C@H](O)[C@@H]1Cc1cccnc1.
What is the InChIKey of [(2S,3S)-3-hydroxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-(oxan-4-yl)methanone?
The InChIKey is OMMRHQKZTJZUOS-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H22N2O3/c19-15-3-7-18(16(20)13-4-8-21-9-5-13)14(15)10-12-2-1-6-17-11-12/h1-2,6,11,13-15,19H,3-5,7-10H2/t14-,15-/m0/s1.
What are the key properties of [(2S,3S)-3-hydroxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-(oxan-4-yl)methanone?
[(2S,3S)-3-hydroxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-(oxan-4-yl)methanone has a molecular weight of 290.36 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-hydroxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 97470542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).