(2S,4S)-1-(3-butoxypropylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid

C13H24N2O5 — CID 104864999

IUPAC(2S,4S)-1-(3-butoxypropylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCCCCOCCCNC(=O)N1C[C@@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C13H24N2O5/c1-2-3-6-20-7-4-5-14-13(19)15-9-10(16)8-11(15)12(17)18/h10-11,16H,2-9H2,1H3,(H,14,19)(H,17,18)/t10-,11-/m0/s1
InChIKeyZBQQMHZLKOUUJD-QWRGUYRKSA-N
MW288.34 g/mol
LogP0.42
Rot. Bonds8

About (2S,4S)-1-(3-butoxypropylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4S)-1-(3-butoxypropylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 104864999) has the molecular formula C13H24N2O5 and a molecular weight of 288.34 g/mol. Its IUPAC name is (2S,4S)-1-(3-butoxypropylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-(3-butoxypropylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID104864999
Molecular FormulaC13H24N2O5
Molecular Weight288.34 g/mol
Exact Mass288.17
IUPAC Name(2S,4S)-1-(3-butoxypropylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCCCCOCCCNC(=O)N1C[C@@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C13H24N2O5/c1-2-3-6-20-7-4-5-14-13(19)15-9-10(16)8-11(15)12(17)18/h10-11,16H,2-9H2,1H3,(H,14,19)(H,17,18)/t10-,11-/m0/s1
InChIKeyZBQQMHZLKOUUJD-QWRGUYRKSA-N
XLogP0.42
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,4R)-1-(butylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 27339570
(2S)-4-hydroxy-1-(3-methoxypropylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61196712
(2R,4R)-4-hydroxy-1-[2-(2-methoxyethoxy)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78999454
(2S,4R)-1-[3-(dimethylamino)propylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63843034
(2S)-4-hydroxy-1-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 104929470
(2S,4S)-4-hydroxy-1-(3-methylsulfinylpropylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 104866118
4-hydroxy-1-(3-methylsulfinylpropylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 113488009
(2S,4R)-1-(2-cyclopentyloxyethylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63841698
(2S,4S)-4-hydroxy-1-(3-methylbutylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 64714620
(2S,4R)-1-[(4-ethylcyclohexyl)methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63843058
(2S)-1-[2-(diethylamino)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61184566
(2S,4S)-4-hydroxy-1-(2-methylsulfanylethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 64714838

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-(3-butoxypropylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-(3-butoxypropylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid (CID 104864999) is (2S,4S)-1-(3-butoxypropylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-(3-butoxypropylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-(3-butoxypropylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid is CCCCOCCCNC(=O)N1C[C@@H](O)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-1-(3-butoxypropylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is ZBQQMHZLKOUUJD-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H24N2O5/c1-2-3-6-20-7-4-5-14-13(19)15-9-10(16)8-11(15)12(17)18/h10-11,16H,2-9H2,1H3,(H,14,19)(H,17,18)/t10-,11-/m0/s1.
What are the key properties of (2S,4S)-1-(3-butoxypropylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4S)-1-(3-butoxypropylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 288.34 g/mol, XLogP of 0.42, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-(3-butoxypropylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 104864999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).