(2R,3S)-2-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylic acid

C19H31NO5 — CID 11962082

IUPAC(2R,3S)-2-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylic acid
SMILESCCCCCCC1C(=O)N[C@](C(=O)O)(C(O)[C@@H]2C=CCCC2)[C@@]1(C)O
InChIInChI=1S/C19H31NO5/c1-3-4-5-9-12-14-16(22)20-19(17(23)24,18(14,2)25)15(21)13-10-7-6-8-11-13/h7,10,13-15,21,25H,3-6,8-9,11-12H2,1-2H3,(H,20,22)(H,23,24)/t13-,14?,15?,18+,19+/m1/s1
InChIKeyADDRECXFKLYOGC-BPWHFZPZSA-N
MW353.46 g/mol
LogP1.99
Rot. Bonds8

About (2R,3S)-2-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylic acid

(2R,3S)-2-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylic acid (PubChem CID 11962082) has the molecular formula C19H31NO5 and a molecular weight of 353.46 g/mol. Its IUPAC name is (2R,3S)-2-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-2-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylic acid
PubChem CID11962082
Molecular FormulaC19H31NO5
Molecular Weight353.46 g/mol
Exact Mass353.22
IUPAC Name(2R,3S)-2-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylic acid
SMILESCCCCCCC1C(=O)N[C@](C(=O)O)(C(O)[C@@H]2C=CCCC2)[C@@]1(C)O
InChIInChI=1S/C19H31NO5/c1-3-4-5-9-12-14-16(22)20-19(17(23)24,18(14,2)25)15(21)13-10-7-6-8-11-13/h7,10,13-15,21,25H,3-6,8-9,11-12H2,1-2H3,(H,20,22)(H,23,24)/t13-,14?,15?,18+,19+/m1/s1
InChIKeyADDRECXFKLYOGC-BPWHFZPZSA-N
XLogP1.99
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,3S)-2-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylic acid (CID 11962082) is (2R,3S)-2-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,3S)-2-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,3S)-2-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylic acid is CCCCCCC1C(=O)N[C@](C(=O)O)(C(O)[C@@H]2C=CCCC2)[C@@]1(C)O.
What is the InChIKey of (2R,3S)-2-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is ADDRECXFKLYOGC-BPWHFZPZSA-N. The full InChI is InChI=1S/C19H31NO5/c1-3-4-5-9-12-14-16(22)20-19(17(23)24,18(14,2)25)15(21)13-10-7-6-8-11-13/h7,10,13-15,21,25H,3-6,8-9,11-12H2,1-2H3,(H,20,22)(H,23,24)/t13-,14?,15?,18+,19+/m1/s1.
What are the key properties of (2R,3S)-2-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylic acid?
(2R,3S)-2-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylic acid has a molecular weight of 353.46 g/mol, XLogP of 1.99, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 11962082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).