N-[(3S,4R,5S)-1-butyl-4-hydroxy-5-(hydroxymethyl)pyrrolidin-3-yl]acetamide

C11H22N2O3 — CID 67407021

IUPACN-[(3S,4R,5S)-1-butyl-4-hydroxy-5-(hydroxymethyl)pyrrolidin-3-yl]acetamide
SMILESCCCCN1C[C@H](NC(C)=O)[C@@H](O)[C@@H]1CO
InChIInChI=1S/C11H22N2O3/c1-3-4-5-13-6-9(12-8(2)15)11(16)10(13)7-14/h9-11,14,16H,3-7H2,1-2H3,(H,12,15)/t9-,10-,11+/m0/s1
InChIKeyCQDOXEHAOVRAGZ-GARJFASQSA-N
MW230.31 g/mol
LogP-0.67
Rot. Bonds5

About N-[(3S,4R,5S)-1-butyl-4-hydroxy-5-(hydroxymethyl)pyrrolidin-3-yl]acetamide

N-[(3S,4R,5S)-1-butyl-4-hydroxy-5-(hydroxymethyl)pyrrolidin-3-yl]acetamide (PubChem CID 67407021) has the molecular formula C11H22N2O3 and a molecular weight of 230.31 g/mol. Its IUPAC name is N-[(3S,4R,5S)-1-butyl-4-hydroxy-5-(hydroxymethyl)pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S,4R,5S)-1-butyl-4-hydroxy-5-(hydroxymethyl)pyrrolidin-3-yl]acetamide
PubChem CID67407021
Molecular FormulaC11H22N2O3
Molecular Weight230.31 g/mol
Exact Mass230.16
IUPAC NameN-[(3S,4R,5S)-1-butyl-4-hydroxy-5-(hydroxymethyl)pyrrolidin-3-yl]acetamide
SMILESCCCCN1C[C@H](NC(C)=O)[C@@H](O)[C@@H]1CO
InChIInChI=1S/C11H22N2O3/c1-3-4-5-13-6-9(12-8(2)15)11(16)10(13)7-14/h9-11,14,16H,3-7H2,1-2H3,(H,12,15)/t9-,10-,11+/m0/s1
InChIKeyCQDOXEHAOVRAGZ-GARJFASQSA-N
XLogP-0.67
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 5-0.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R,5S)-1-butyl-4-hydroxy-5-(hydroxymethyl)pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[(3S,4R,5S)-1-butyl-4-hydroxy-5-(hydroxymethyl)pyrrolidin-3-yl]acetamide (CID 67407021) is N-[(3S,4R,5S)-1-butyl-4-hydroxy-5-(hydroxymethyl)pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[(3S,4R,5S)-1-butyl-4-hydroxy-5-(hydroxymethyl)pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[(3S,4R,5S)-1-butyl-4-hydroxy-5-(hydroxymethyl)pyrrolidin-3-yl]acetamide is CCCCN1C[C@H](NC(C)=O)[C@@H](O)[C@@H]1CO.
What is the InChIKey of N-[(3S,4R,5S)-1-butyl-4-hydroxy-5-(hydroxymethyl)pyrrolidin-3-yl]acetamide?
The InChIKey is CQDOXEHAOVRAGZ-GARJFASQSA-N. The full InChI is InChI=1S/C11H22N2O3/c1-3-4-5-13-6-9(12-8(2)15)11(16)10(13)7-14/h9-11,14,16H,3-7H2,1-2H3,(H,12,15)/t9-,10-,11+/m0/s1.
What are the key properties of N-[(3S,4R,5S)-1-butyl-4-hydroxy-5-(hydroxymethyl)pyrrolidin-3-yl]acetamide?
N-[(3S,4R,5S)-1-butyl-4-hydroxy-5-(hydroxymethyl)pyrrolidin-3-yl]acetamide has a molecular weight of 230.31 g/mol, XLogP of -0.67, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R,5S)-1-butyl-4-hydroxy-5-(hydroxymethyl)pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 67407021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).