1-[(2S,4R)-4-(1-hydroxycyclopentyl)-1-[(1S)-1-phenylethyl]azetidin-2-yl]cyclopentan-1-ol

C21H31NO2 — CID 101046783

IUPAC1-[(2S,4R)-4-(1-hydroxycyclopentyl)-1-[(1S)-1-phenylethyl]azetidin-2-yl]cyclopentan-1-ol
SMILESC[C@@H](c1ccccc1)N1[C@H](C2(O)CCCC2)C[C@@H]1C1(O)CCCC1
InChIInChI=1S/C21H31NO2/c1-16(17-9-3-2-4-10-17)22-18(20(23)11-5-6-12-20)15-19(22)21(24)13-7-8-14-21/h2-4,9-10,16,18-19,23-24H,5-8,11-15H2,1H3/t16-,18-,19+/m0/s1
InChIKeyICHCBYJIVDKKAQ-YTQUADARSA-N
MW329.48 g/mol
LogP3.80
Rot. Bonds4

About 1-[(2S,4R)-4-(1-hydroxycyclopentyl)-1-[(1S)-1-phenylethyl]azetidin-2-yl]cyclopentan-1-ol

1-[(2S,4R)-4-(1-hydroxycyclopentyl)-1-[(1S)-1-phenylethyl]azetidin-2-yl]cyclopentan-1-ol (PubChem CID 101046783) has the molecular formula C21H31NO2 and a molecular weight of 329.48 g/mol. Its IUPAC name is 1-[(2S,4R)-4-(1-hydroxycyclopentyl)-1-[(1S)-1-phenylethyl]azetidin-2-yl]cyclopentan-1-ol.

Molecular Properties

Compound Name1-[(2S,4R)-4-(1-hydroxycyclopentyl)-1-[(1S)-1-phenylethyl]azetidin-2-yl]cyclopentan-1-ol
PubChem CID101046783
Molecular FormulaC21H31NO2
Molecular Weight329.48 g/mol
Exact Mass329.24
IUPAC Name1-[(2S,4R)-4-(1-hydroxycyclopentyl)-1-[(1S)-1-phenylethyl]azetidin-2-yl]cyclopentan-1-ol
SMILESC[C@@H](c1ccccc1)N1[C@H](C2(O)CCCC2)C[C@@H]1C1(O)CCCC1
InChIInChI=1S/C21H31NO2/c1-16(17-9-3-2-4-10-17)22-18(20(23)11-5-6-12-20)15-19(22)21(24)13-7-8-14-21/h2-4,9-10,16,18-19,23-24H,5-8,11-15H2,1H3/t16-,18-,19+/m0/s1
InChIKeyICHCBYJIVDKKAQ-YTQUADARSA-N
XLogP3.80
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.48
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(2S,4R)-4-(1-hydroxycyclopentyl)-1-[(1S)-1-phenylethyl]azetidin-2-yl]cyclopentan-1-ol with MolForge

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Related Compounds

(2S,5R)-2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrolidine
CID 10976568
[(1R,3S,4S)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptan-3-yl]methanol
CID 25324057
[(1S,3S,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]heptan-3-yl]methanol
CID 102488734
dimethyl (2R,4S)-1-(1-phenylethyl)azetidine-2,4-dicarboxylate
CID 54060167
9-(1-phenylethyl)-9-azabicyclo[3.3.1]nonan-3-amine
CID 55105792
8-[(1R)-1-phenylethyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile
CID 70025328
4-methyl-1-(1-phenylethyl)azepan-4-ol
CID 107407753
1-(1-benzhydrylpiperidin-2-yl)cyclopropan-1-ol
CID 11771239
dimethyl 2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrolidine-2,5-dicarboxylate
CID 10615591
1-(2-phenylpropyl)cyclopentan-1-ol
CID 173409519
5-[(1R)-1-phenylethyl]-5-azaspiro[2.4]heptane
CID 142625115
ethyl (3R)-1,3-dihydroxy-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.2]octane-3-carboxylate
CID 69018663

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-4-(1-hydroxycyclopentyl)-1-[(1S)-1-phenylethyl]azetidin-2-yl]cyclopentan-1-ol?
The IUPAC name of 1-[(2S,4R)-4-(1-hydroxycyclopentyl)-1-[(1S)-1-phenylethyl]azetidin-2-yl]cyclopentan-1-ol (CID 101046783) is 1-[(2S,4R)-4-(1-hydroxycyclopentyl)-1-[(1S)-1-phenylethyl]azetidin-2-yl]cyclopentan-1-ol.
What is the SMILES notation for 1-[(2S,4R)-4-(1-hydroxycyclopentyl)-1-[(1S)-1-phenylethyl]azetidin-2-yl]cyclopentan-1-ol?
The canonical SMILES for 1-[(2S,4R)-4-(1-hydroxycyclopentyl)-1-[(1S)-1-phenylethyl]azetidin-2-yl]cyclopentan-1-ol is C[C@@H](c1ccccc1)N1[C@H](C2(O)CCCC2)C[C@@H]1C1(O)CCCC1.
What is the InChIKey of 1-[(2S,4R)-4-(1-hydroxycyclopentyl)-1-[(1S)-1-phenylethyl]azetidin-2-yl]cyclopentan-1-ol?
The InChIKey is ICHCBYJIVDKKAQ-YTQUADARSA-N. The full InChI is InChI=1S/C21H31NO2/c1-16(17-9-3-2-4-10-17)22-18(20(23)11-5-6-12-20)15-19(22)21(24)13-7-8-14-21/h2-4,9-10,16,18-19,23-24H,5-8,11-15H2,1H3/t16-,18-,19+/m0/s1.
What are the key properties of 1-[(2S,4R)-4-(1-hydroxycyclopentyl)-1-[(1S)-1-phenylethyl]azetidin-2-yl]cyclopentan-1-ol?
1-[(2S,4R)-4-(1-hydroxycyclopentyl)-1-[(1S)-1-phenylethyl]azetidin-2-yl]cyclopentan-1-ol has a molecular weight of 329.48 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-4-(1-hydroxycyclopentyl)-1-[(1S)-1-phenylethyl]azetidin-2-yl]cyclopentan-1-ol is sourced from PubChem (CID 101046783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).