(3S)-1-[(3S)-3-(4-hexoxyphenyl)-3-hydroxypropyl]pyrrolidin-3-ol

C19H31NO3 — CID 70247484

IUPAC(3S)-1-[(3S)-3-(4-hexoxyphenyl)-3-hydroxypropyl]pyrrolidin-3-ol
SMILESCCCCCCOc1ccc([C@@H](O)CCN2CC[C@H](O)C2)cc1
InChIInChI=1S/C19H31NO3/c1-2-3-4-5-14-23-18-8-6-16(7-9-18)19(22)11-13-20-12-10-17(21)15-20/h6-9,17,19,21-22H,2-5,10-15H2,1H3/t17-,19-/m0/s1
InChIKeyGOMKCNHNTQNDCJ-HKUYNNGSSA-N
MW321.46 g/mol
LogP3.14
Rot. Bonds10

About (3S)-1-[(3S)-3-(4-hexoxyphenyl)-3-hydroxypropyl]pyrrolidin-3-ol

(3S)-1-[(3S)-3-(4-hexoxyphenyl)-3-hydroxypropyl]pyrrolidin-3-ol (PubChem CID 70247484) has the molecular formula C19H31NO3 and a molecular weight of 321.46 g/mol. Its IUPAC name is (3S)-1-[(3S)-3-(4-hexoxyphenyl)-3-hydroxypropyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[(3S)-3-(4-hexoxyphenyl)-3-hydroxypropyl]pyrrolidin-3-ol
PubChem CID70247484
Molecular FormulaC19H31NO3
Molecular Weight321.46 g/mol
Exact Mass321.23
IUPAC Name(3S)-1-[(3S)-3-(4-hexoxyphenyl)-3-hydroxypropyl]pyrrolidin-3-ol
SMILESCCCCCCOc1ccc([C@@H](O)CCN2CC[C@H](O)C2)cc1
InChIInChI=1S/C19H31NO3/c1-2-3-4-5-14-23-18-8-6-16(7-9-18)19(22)11-13-20-12-10-17(21)15-20/h6-9,17,19,21-22H,2-5,10-15H2,1H3/t17-,19-/m0/s1
InChIKeyGOMKCNHNTQNDCJ-HKUYNNGSSA-N
XLogP3.14
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-butoxyphenyl)-3-morpholin-4-ylpropan-1-ol
CID 82073802
1-(4-butoxyphenyl)-3-(2,6-dimethylmorpholin-4-yl)propan-1-ol
CID 82073803
1-[3-(4-chlorophenyl)-3-hydroxypropyl]pyrrolidin-3-ol
CID 55131757
1-(3-hydroxy-3-phenylpropyl)pyrrolidin-3-ol
CID 62943227
(1R,6R)-1,6-bis(4-butoxyphenyl)hexane-1,6-diol
CID 7452438
(3S)-1-[3-(4-hexoxyphenyl)propyl]pyrrolidin-3-ol;4-(4-methoxyphenoxy)butanamide
CID 143934692
3-(dimethylamino)-1-(4-hexoxyphenyl)propan-1-ol
CID 82073821
2-bromo-1-(4-octoxyphenyl)ethanol
CID 118331988
(3S)-1-[2-(4-propoxyphenoxy)ethyl]piperidin-3-ol
CID 107225998
3-(diethylamino)-1-(4-hexoxyphenyl)propan-1-ol
CID 82073822
bis(4-octoxyphenyl)methanol
CID 139262063
(1R)-1-(4-nonoxyphenyl)ethanol
CID 78944579

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(3S)-3-(4-hexoxyphenyl)-3-hydroxypropyl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[(3S)-3-(4-hexoxyphenyl)-3-hydroxypropyl]pyrrolidin-3-ol (CID 70247484) is (3S)-1-[(3S)-3-(4-hexoxyphenyl)-3-hydroxypropyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[(3S)-3-(4-hexoxyphenyl)-3-hydroxypropyl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[(3S)-3-(4-hexoxyphenyl)-3-hydroxypropyl]pyrrolidin-3-ol is CCCCCCOc1ccc([C@@H](O)CCN2CC[C@H](O)C2)cc1.
What is the InChIKey of (3S)-1-[(3S)-3-(4-hexoxyphenyl)-3-hydroxypropyl]pyrrolidin-3-ol?
The InChIKey is GOMKCNHNTQNDCJ-HKUYNNGSSA-N. The full InChI is InChI=1S/C19H31NO3/c1-2-3-4-5-14-23-18-8-6-16(7-9-18)19(22)11-13-20-12-10-17(21)15-20/h6-9,17,19,21-22H,2-5,10-15H2,1H3/t17-,19-/m0/s1.
What are the key properties of (3S)-1-[(3S)-3-(4-hexoxyphenyl)-3-hydroxypropyl]pyrrolidin-3-ol?
(3S)-1-[(3S)-3-(4-hexoxyphenyl)-3-hydroxypropyl]pyrrolidin-3-ol has a molecular weight of 321.46 g/mol, XLogP of 3.14, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(3S)-3-(4-hexoxyphenyl)-3-hydroxypropyl]pyrrolidin-3-ol is sourced from PubChem (CID 70247484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).