1-(3-chloro-2-methylprop-2-enyl)-4-hydroxypyrrolidine-2-carboxylic acid

C9H14ClNO3 — CID 106439330

IUPAC1-(3-chloro-2-methylprop-2-enyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCC(=CCl)CN1CC(O)CC1C(=O)O
InChIInChI=1S/C9H14ClNO3/c1-6(3-10)4-11-5-7(12)2-8(11)9(13)14/h3,7-8,12H,2,4-5H2,1H3,(H,13,14)
InChIKeyXHOIKHNRPYZBNH-UHFFFAOYSA-N
MW219.67 g/mol
LogP0.65
Rot. Bonds3

About 1-(3-chloro-2-methylprop-2-enyl)-4-hydroxypyrrolidine-2-carboxylic acid

1-(3-chloro-2-methylprop-2-enyl)-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 106439330) has the molecular formula C9H14ClNO3 and a molecular weight of 219.67 g/mol. Its IUPAC name is 1-(3-chloro-2-methylprop-2-enyl)-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-2-methylprop-2-enyl)-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID106439330
Molecular FormulaC9H14ClNO3
Molecular Weight219.67 g/mol
Exact Mass219.07
IUPAC Name1-(3-chloro-2-methylprop-2-enyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCC(=CCl)CN1CC(O)CC1C(=O)O
InChIInChI=1S/C9H14ClNO3/c1-6(3-10)4-11-5-7(12)2-8(11)9(13)14/h3,7-8,12H,2,4-5H2,1H3,(H,13,14)
InChIKeyXHOIKHNRPYZBNH-UHFFFAOYSA-N
XLogP0.65
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.67
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(dimethylamino)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 114351672
(2S,4R)-4-hydroxy-1-(methoxymethyl)pyrrolidine-2-carboxylic acid
CID 88652438
1-(3-chloro-2-methylprop-2-enyl)azepane-2-carboxylic acid
CID 106439274
(2S,4R)-4-hydroxy-1-[(E)-2-methylbut-2-enyl]piperidine-2-carboxylic acid
CID 133112671
4-hydroxy-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-2-carboxylic acid
CID 114351482
(2S,4R)-1-butyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 67718958
1-(2-acetamidoethyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 114351292
1-(2-fluoroethyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 114351489
1-[2-(dimethylamino)ethyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 114351458
4-hydroxy-1-[2-(5-methylhexan-2-ylamino)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 114351372
4-hydroxy-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 114351773
1-[(4-tert-butylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 114351284

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylprop-2-enyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(3-chloro-2-methylprop-2-enyl)-4-hydroxypyrrolidine-2-carboxylic acid (CID 106439330) is 1-(3-chloro-2-methylprop-2-enyl)-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-2-methylprop-2-enyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(3-chloro-2-methylprop-2-enyl)-4-hydroxypyrrolidine-2-carboxylic acid is CC(=CCl)CN1CC(O)CC1C(=O)O.
What is the InChIKey of 1-(3-chloro-2-methylprop-2-enyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is XHOIKHNRPYZBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClNO3/c1-6(3-10)4-11-5-7(12)2-8(11)9(13)14/h3,7-8,12H,2,4-5H2,1H3,(H,13,14).
What are the key properties of 1-(3-chloro-2-methylprop-2-enyl)-4-hydroxypyrrolidine-2-carboxylic acid?
1-(3-chloro-2-methylprop-2-enyl)-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 219.67 g/mol, XLogP of 0.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylprop-2-enyl)-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 106439330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).