(3S,4S)-4-pentoxypyrrolidin-3-ol

C9H19NO2 — CID 70454263

IUPAC(3S,4S)-4-pentoxypyrrolidin-3-ol
SMILESCCCCCO[C@H]1CNC[C@@H]1O
InChIInChI=1S/C9H19NO2/c1-2-3-4-5-12-9-7-10-6-8(9)11/h8-11H,2-7H2,1H3/t8-,9-/m0/s1
InChIKeyVXIJJIWDOGBYTC-IUCAKERBSA-N
MW173.26 g/mol
LogP0.53
Rot. Bonds5

About (3S,4S)-4-pentoxypyrrolidin-3-ol

(3S,4S)-4-pentoxypyrrolidin-3-ol (PubChem CID 70454263) has the molecular formula C9H19NO2 and a molecular weight of 173.26 g/mol. Its IUPAC name is (3S,4S)-4-pentoxypyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-pentoxypyrrolidin-3-ol
PubChem CID70454263
Molecular FormulaC9H19NO2
Molecular Weight173.26 g/mol
Exact Mass173.14
IUPAC Name(3S,4S)-4-pentoxypyrrolidin-3-ol
SMILESCCCCCO[C@H]1CNC[C@@H]1O
InChIInChI=1S/C9H19NO2/c1-2-3-4-5-12-9-7-10-6-8(9)11/h8-11H,2-7H2,1H3/t8-,9-/m0/s1
InChIKeyVXIJJIWDOGBYTC-IUCAKERBSA-N
XLogP0.53
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-hexoxypyrrolidin-3-ol
CID 63701868
4-(3-methoxypropoxy)pyrrolidin-3-ol
CID 63703164
(3R,4R)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidine
CID 86699633
(3R)-3,4-bis(tetradec-9-enoxy)pyrrolidine
CID 123532636
(3R,4S)-4-heptoxy-N-hexylpyrrolidine-3-carboxamide
CID 167356464
2-heptoxycyclohexan-1-ol
CID 18953012
4-methyl-3-octoxypiperidine
CID 102954063
2-butoxycyclobutan-1-ol
CID 123438323
5-octadecoxybicyclo[2.2.1]heptan-2-ol
CID 173215531
(3S,6R)-6-pentoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 102301263
(3S,3aR,6R,6aR)-6-octoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;(3R,3aR,6S,6aR)-6-octoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 157491589
5,8,14,17,23,26,32,35-octapentoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
CID 57018214

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-pentoxypyrrolidin-3-ol?
The IUPAC name of (3S,4S)-4-pentoxypyrrolidin-3-ol (CID 70454263) is (3S,4S)-4-pentoxypyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-4-pentoxypyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-4-pentoxypyrrolidin-3-ol is CCCCCO[C@H]1CNC[C@@H]1O.
What is the InChIKey of (3S,4S)-4-pentoxypyrrolidin-3-ol?
The InChIKey is VXIJJIWDOGBYTC-IUCAKERBSA-N. The full InChI is InChI=1S/C9H19NO2/c1-2-3-4-5-12-9-7-10-6-8(9)11/h8-11H,2-7H2,1H3/t8-,9-/m0/s1.
What are the key properties of (3S,4S)-4-pentoxypyrrolidin-3-ol?
(3S,4S)-4-pentoxypyrrolidin-3-ol has a molecular weight of 173.26 g/mol, XLogP of 0.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-pentoxypyrrolidin-3-ol is sourced from PubChem (CID 70454263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).