(2S,4R)-1-butyl-4-hydroxypyrrolidine-2-carboxylic acid

C9H17NO3 — CID 67718958

IUPAC(2S,4R)-1-butyl-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCCCCN1C[C@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C9H17NO3/c1-2-3-4-10-6-7(11)5-8(10)9(12)13/h7-8,11H,2-6H2,1H3,(H,12,13)/t7-,8+/m1/s1
InChIKeyHODDGFPPSKLHIC-SFYZADRCSA-N
MW187.24 g/mol
LogP0.31
Rot. Bonds4

About (2S,4R)-1-butyl-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4R)-1-butyl-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 67718958) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is (2S,4R)-1-butyl-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-butyl-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID67718958
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name(2S,4R)-1-butyl-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCCCCN1C[C@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C9H17NO3/c1-2-3-4-10-6-7(11)5-8(10)9(12)13/h7-8,11H,2-6H2,1H3,(H,12,13)/t7-,8+/m1/s1
InChIKeyHODDGFPPSKLHIC-SFYZADRCSA-N
XLogP0.31
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-butylaziridine-2-carboxylic acid
CID 11643985
(2S,4S)-4-hydroxy-1-(6-oxo-6-pentadecan-7-yloxyhexyl)pyrrolidine-2-carboxylic acid
CID 170172557
(2S)-4-hydroxy-1-(6-oxo-6-tridecan-7-yloxyhexyl)pyrrolidine-2-carboxylic acid
CID 170165440
4-hydroxy-1-(4,4,4-trifluorobutyl)pyrrolidine-2-carboxylic acid
CID 114351642
1-(2-fluoroethyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 114351489
1-[2-(dimethylamino)ethyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 114351458
methyl 1-decyl-4-hydroxypyrrolidine-2-carboxylate
CID 115971596
1-[(1-butyltetrazol-5-yl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 114351710
1-(2-acetamidoethyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 114351292
(2S,4R)-4-hydroxy-1-(methoxymethyl)pyrrolidine-2-carboxylic acid
CID 88652438
1-pentyl-4-pyrrol-1-ylpyrrolidine-2-carboxylic acid
CID 172783371
4-ethoxycarbonyl-1-pentylpyrrolidine-2-carboxylic acid
CID 154511089

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-butyl-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-butyl-4-hydroxypyrrolidine-2-carboxylic acid (CID 67718958) is (2S,4R)-1-butyl-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-butyl-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-butyl-4-hydroxypyrrolidine-2-carboxylic acid is CCCCN1C[C@H](O)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-1-butyl-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is HODDGFPPSKLHIC-SFYZADRCSA-N. The full InChI is InChI=1S/C9H17NO3/c1-2-3-4-10-6-7(11)5-8(10)9(12)13/h7-8,11H,2-6H2,1H3,(H,12,13)/t7-,8+/m1/s1.
What are the key properties of (2S,4R)-1-butyl-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-butyl-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 187.24 g/mol, XLogP of 0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-butyl-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67718958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).