(2S,4R)-4-octadecanoyloxypyrrolidine-2-carboxylic acid

C23H43NO4 — CID 102380312

IUPAC(2S,4R)-4-octadecanoyloxypyrrolidine-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CN[C@H](C(=O)O)C1
InChIInChI=1S/C23H43NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(25)28-20-18-21(23(26)27)24-19-20/h20-21,24H,2-19H2,1H3,(H,26,27)/t20-,21+/m1/s1
InChIKeyJNFXHZXMZRBNRI-RTWAWAEBSA-N
MW397.60 g/mol
LogP5.61
Rot. Bonds18

About (2S,4R)-4-octadecanoyloxypyrrolidine-2-carboxylic acid

(2S,4R)-4-octadecanoyloxypyrrolidine-2-carboxylic acid (PubChem CID 102380312) has the molecular formula C23H43NO4 and a molecular weight of 397.60 g/mol. Its IUPAC name is (2S,4R)-4-octadecanoyloxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-octadecanoyloxypyrrolidine-2-carboxylic acid
PubChem CID102380312
Molecular FormulaC23H43NO4
Molecular Weight397.60 g/mol
Exact Mass397.32
IUPAC Name(2S,4R)-4-octadecanoyloxypyrrolidine-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CN[C@H](C(=O)O)C1
InChIInChI=1S/C23H43NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(25)28-20-18-21(23(26)27)24-19-20/h20-21,24H,2-19H2,1H3,(H,26,27)/t20-,21+/m1/s1
InChIKeyJNFXHZXMZRBNRI-RTWAWAEBSA-N
XLogP5.61
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.60
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,4R)-4-butoxypyrrolidine-2-carboxylic acid
CID 126667812
cyclopropyl decanoate
CID 154321154
(2S,4S)-4-propoxypyrrolidine-2-carboxylic acid
CID 45116070
(3-nonanoyloxycyclohexyl) nonanoate
CID 74221302
cyclobutyl pentadecanoate
CID 46229794
(2R,4R)-4-(4-heptylphenoxy)pyrrolidine-2-carboxylic acid
CID 71070502
[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] dodecanoate
CID 101479757
oxetan-3-yl pentanoate
CID 54206985
[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] dodecanoate
CID 102152298
(2,3,4,5,6-pentahydroxycyclohexyl) dodecanoate
CID 164776701
(2S,4R)-4-(3-amino-4-methoxy-4-oxobutanoyl)oxypyrrolidine-2-carboxylic acid;hydroxysilane
CID 174436871
piperidin-2-yl octadecanoate
CID 54524837

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-octadecanoyloxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-octadecanoyloxypyrrolidine-2-carboxylic acid (CID 102380312) is (2S,4R)-4-octadecanoyloxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-octadecanoyloxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-octadecanoyloxypyrrolidine-2-carboxylic acid is CCCCCCCCCCCCCCCCCC(=O)O[C@H]1CN[C@H](C(=O)O)C1.
What is the InChIKey of (2S,4R)-4-octadecanoyloxypyrrolidine-2-carboxylic acid?
The InChIKey is JNFXHZXMZRBNRI-RTWAWAEBSA-N. The full InChI is InChI=1S/C23H43NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(25)28-20-18-21(23(26)27)24-19-20/h20-21,24H,2-19H2,1H3,(H,26,27)/t20-,21+/m1/s1.
What are the key properties of (2S,4R)-4-octadecanoyloxypyrrolidine-2-carboxylic acid?
(2S,4R)-4-octadecanoyloxypyrrolidine-2-carboxylic acid has a molecular weight of 397.60 g/mol, XLogP of 5.61, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-octadecanoyloxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102380312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).