(2S,3S,4S)-1-butyl-2-(hydroxymethyl)pyrrolidine-3,4-diol

C9H19NO3 — CID 10058315

IUPAC(2S,3S,4S)-1-butyl-2-(hydroxymethyl)pyrrolidine-3,4-diol
SMILESCCCCN1C[C@H](O)[C@@H](O)[C@@H]1CO
InChIInChI=1S/C9H19NO3/c1-2-3-4-10-5-8(12)9(13)7(10)6-11/h7-9,11-13H,2-6H2,1H3/t7-,8-,9-/m0/s1
InChIKeyAORXTDSJOOFVRB-CIUDSAMLSA-N
MW189.25 g/mol
LogP-0.82
Rot. Bonds4

About (2S,3S,4S)-1-butyl-2-(hydroxymethyl)pyrrolidine-3,4-diol

(2S,3S,4S)-1-butyl-2-(hydroxymethyl)pyrrolidine-3,4-diol (PubChem CID 10058315) has the molecular formula C9H19NO3 and a molecular weight of 189.25 g/mol. Its IUPAC name is (2S,3S,4S)-1-butyl-2-(hydroxymethyl)pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4S)-1-butyl-2-(hydroxymethyl)pyrrolidine-3,4-diol
PubChem CID10058315
Molecular FormulaC9H19NO3
Molecular Weight189.25 g/mol
Exact Mass189.14
IUPAC Name(2S,3S,4S)-1-butyl-2-(hydroxymethyl)pyrrolidine-3,4-diol
SMILESCCCCN1C[C@H](O)[C@@H](O)[C@@H]1CO
InChIInChI=1S/C9H19NO3/c1-2-3-4-10-5-8(12)9(13)7(10)6-11/h7-9,11-13H,2-6H2,1H3/t7-,8-,9-/m0/s1
InChIKeyAORXTDSJOOFVRB-CIUDSAMLSA-N
XLogP-0.82
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.25
LogP ≤ 5-0.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-1-butyl-2-(hydroxymethyl)pyrrolidine-3,4-diol?
The IUPAC name of (2S,3S,4S)-1-butyl-2-(hydroxymethyl)pyrrolidine-3,4-diol (CID 10058315) is (2S,3S,4S)-1-butyl-2-(hydroxymethyl)pyrrolidine-3,4-diol.
What is the SMILES notation for (2S,3S,4S)-1-butyl-2-(hydroxymethyl)pyrrolidine-3,4-diol?
The canonical SMILES for (2S,3S,4S)-1-butyl-2-(hydroxymethyl)pyrrolidine-3,4-diol is CCCCN1C[C@H](O)[C@@H](O)[C@@H]1CO.
What is the InChIKey of (2S,3S,4S)-1-butyl-2-(hydroxymethyl)pyrrolidine-3,4-diol?
The InChIKey is AORXTDSJOOFVRB-CIUDSAMLSA-N. The full InChI is InChI=1S/C9H19NO3/c1-2-3-4-10-5-8(12)9(13)7(10)6-11/h7-9,11-13H,2-6H2,1H3/t7-,8-,9-/m0/s1.
What are the key properties of (2S,3S,4S)-1-butyl-2-(hydroxymethyl)pyrrolidine-3,4-diol?
(2S,3S,4S)-1-butyl-2-(hydroxymethyl)pyrrolidine-3,4-diol has a molecular weight of 189.25 g/mol, XLogP of -0.82, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-1-butyl-2-(hydroxymethyl)pyrrolidine-3,4-diol is sourced from PubChem (CID 10058315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).