2-[3-[(3S)-3-[(1R,2R)-2-hydroxycyclopentyl]morpholine-4-carbonyl]phenyl]acetonitrile

C18H22N2O3 — CID 129346739

IUPAC2-[3-[(3S)-3-[(1R,2R)-2-hydroxycyclopentyl]morpholine-4-carbonyl]phenyl]acetonitrile
SMILESN#CCc1cccc(C(=O)N2CCOC[C@@H]2[C@H]2CCC[C@H]2O)c1
InChIInChI=1S/C18H22N2O3/c19-8-7-13-3-1-4-14(11-13)18(22)20-9-10-23-12-16(20)15-5-2-6-17(15)21/h1,3-4,11,15-17,21H,2,5-7,9-10,12H2/t15-,16-,17-/m1/s1
InChIKeyYAYSYWOFEHQSCP-BRWVUGGUSA-N
MW314.38 g/mol
LogP1.75
Rot. Bonds3

About 2-[3-[(3S)-3-[(1R,2R)-2-hydroxycyclopentyl]morpholine-4-carbonyl]phenyl]acetonitrile

2-[3-[(3S)-3-[(1R,2R)-2-hydroxycyclopentyl]morpholine-4-carbonyl]phenyl]acetonitrile (PubChem CID 129346739) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is 2-[3-[(3S)-3-[(1R,2R)-2-hydroxycyclopentyl]morpholine-4-carbonyl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-[(3S)-3-[(1R,2R)-2-hydroxycyclopentyl]morpholine-4-carbonyl]phenyl]acetonitrile
PubChem CID129346739
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Name2-[3-[(3S)-3-[(1R,2R)-2-hydroxycyclopentyl]morpholine-4-carbonyl]phenyl]acetonitrile
SMILESN#CCc1cccc(C(=O)N2CCOC[C@@H]2[C@H]2CCC[C@H]2O)c1
InChIInChI=1S/C18H22N2O3/c19-8-7-13-3-1-4-14(11-13)18(22)20-9-10-23-12-16(20)15-5-2-6-17(15)21/h1,3-4,11,15-17,21H,2,5-7,9-10,12H2/t15-,16-,17-/m1/s1
InChIKeyYAYSYWOFEHQSCP-BRWVUGGUSA-N
XLogP1.75
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3S)-3-[(1R,2R)-2-hydroxycyclopentyl]morpholine-4-carbonyl]phenyl]acetonitrile?
The IUPAC name of 2-[3-[(3S)-3-[(1R,2R)-2-hydroxycyclopentyl]morpholine-4-carbonyl]phenyl]acetonitrile (CID 129346739) is 2-[3-[(3S)-3-[(1R,2R)-2-hydroxycyclopentyl]morpholine-4-carbonyl]phenyl]acetonitrile.
What is the SMILES notation for 2-[3-[(3S)-3-[(1R,2R)-2-hydroxycyclopentyl]morpholine-4-carbonyl]phenyl]acetonitrile?
The canonical SMILES for 2-[3-[(3S)-3-[(1R,2R)-2-hydroxycyclopentyl]morpholine-4-carbonyl]phenyl]acetonitrile is N#CCc1cccc(C(=O)N2CCOC[C@@H]2[C@H]2CCC[C@H]2O)c1.
What is the InChIKey of 2-[3-[(3S)-3-[(1R,2R)-2-hydroxycyclopentyl]morpholine-4-carbonyl]phenyl]acetonitrile?
The InChIKey is YAYSYWOFEHQSCP-BRWVUGGUSA-N. The full InChI is InChI=1S/C18H22N2O3/c19-8-7-13-3-1-4-14(11-13)18(22)20-9-10-23-12-16(20)15-5-2-6-17(15)21/h1,3-4,11,15-17,21H,2,5-7,9-10,12H2/t15-,16-,17-/m1/s1.
What are the key properties of 2-[3-[(3S)-3-[(1R,2R)-2-hydroxycyclopentyl]morpholine-4-carbonyl]phenyl]acetonitrile?
2-[3-[(3S)-3-[(1R,2R)-2-hydroxycyclopentyl]morpholine-4-carbonyl]phenyl]acetonitrile has a molecular weight of 314.38 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3S)-3-[(1R,2R)-2-hydroxycyclopentyl]morpholine-4-carbonyl]phenyl]acetonitrile is sourced from PubChem (CID 129346739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).