1-[(2R,3S,4R,5R)-1-butyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]heptan-2-one

C16H31NO4 — CID 148870397

IUPAC1-[(2R,3S,4R,5R)-1-butyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]heptan-2-one
SMILESCCCCCC(=O)C[C@@H]1[C@H](O)[C@H](O)[C@@H](CO)N1CCCC
InChIInChI=1S/C16H31NO4/c1-3-5-7-8-12(19)10-13-15(20)16(21)14(11-18)17(13)9-6-4-2/h13-16,18,20-21H,3-11H2,1-2H3/t13-,14-,15+,16-/m1/s1
InChIKeyPBBCRZWGKXPFCG-LVQVYYBASA-N
MW301.43 g/mol
LogP1.09
Rot. Bonds10

About 1-[(2R,3S,4R,5R)-1-butyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]heptan-2-one

1-[(2R,3S,4R,5R)-1-butyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]heptan-2-one (PubChem CID 148870397) has the molecular formula C16H31NO4 and a molecular weight of 301.43 g/mol. Its IUPAC name is 1-[(2R,3S,4R,5R)-1-butyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]heptan-2-one.

Molecular Properties

Compound Name1-[(2R,3S,4R,5R)-1-butyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]heptan-2-one
PubChem CID148870397
Molecular FormulaC16H31NO4
Molecular Weight301.43 g/mol
Exact Mass301.23
IUPAC Name1-[(2R,3S,4R,5R)-1-butyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]heptan-2-one
SMILESCCCCCC(=O)C[C@@H]1[C@H](O)[C@H](O)[C@@H](CO)N1CCCC
InChIInChI=1S/C16H31NO4/c1-3-5-7-8-12(19)10-13-15(20)16(21)14(11-18)17(13)9-6-4-2/h13-16,18,20-21H,3-11H2,1-2H3/t13-,14-,15+,16-/m1/s1
InChIKeyPBBCRZWGKXPFCG-LVQVYYBASA-N
XLogP1.09
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(2R,3S,4R,5R)-1-butyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]heptan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(10R)-10-[(3S,5R,6R,7R,8R)-6,7-dihydroxy-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]-1,10-dihydroxydecan-5-one
CID 9998578
(10R)-10-[(3S,5R,6R,7R)-6,7-dihydroxy-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]-1,10-dihydroxydecan-5-one
CID 101096882
2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-(9-hydroxynonyl)pyrrolidin-2-yl]acetamide
CID 67340999
2-[(2R,3S,4R,5R)-3,4-dihydroxy-1-(2-hydroxyethyl)-5-(hydroxymethyl)pyrrolidin-2-yl]acetamide
CID 67341832
2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-nonylpyrrolidin-2-yl]acetamide
CID 67342042
2-[(2R,3S,4R,5R)-1-butyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]acetamide
CID 67343303
2-[(2S,3R,4R,5R)-1-hexyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]acetamide
CID 68294546
2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-iodo-1-nonylpyrrolidin-2-yl]acetamide
CID 68574413
2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-(1-iodononyl)pyrrolidin-2-yl]acetamide
CID 68633962
tert-butyl (2R,3R,4R,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 118409102
(2R,3R,4R,5S)-6-[ethyl(methyl)amino]-1,2,3,4,5-pentahydroxytridecan-7-one
CID 140434022
1-[(2R,3S,4R,5R)-3,4-dihydroxy-1-(2-hydroxyethyl)-5-(hydroxymethyl)pyrrolidin-2-yl]heptan-2-one
CID 149566609

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,4R,5R)-1-butyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]heptan-2-one?
The IUPAC name of 1-[(2R,3S,4R,5R)-1-butyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]heptan-2-one (CID 148870397) is 1-[(2R,3S,4R,5R)-1-butyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]heptan-2-one.
What is the SMILES notation for 1-[(2R,3S,4R,5R)-1-butyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]heptan-2-one?
The canonical SMILES for 1-[(2R,3S,4R,5R)-1-butyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]heptan-2-one is CCCCCC(=O)C[C@@H]1[C@H](O)[C@H](O)[C@@H](CO)N1CCCC.
What is the InChIKey of 1-[(2R,3S,4R,5R)-1-butyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]heptan-2-one?
The InChIKey is PBBCRZWGKXPFCG-LVQVYYBASA-N. The full InChI is InChI=1S/C16H31NO4/c1-3-5-7-8-12(19)10-13-15(20)16(21)14(11-18)17(13)9-6-4-2/h13-16,18,20-21H,3-11H2,1-2H3/t13-,14-,15+,16-/m1/s1.
What are the key properties of 1-[(2R,3S,4R,5R)-1-butyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]heptan-2-one?
1-[(2R,3S,4R,5R)-1-butyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]heptan-2-one has a molecular weight of 301.43 g/mol, XLogP of 1.09, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,4R,5R)-1-butyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]heptan-2-one is sourced from PubChem (CID 148870397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).