(2S,4S)-4-(3-chlorophenoxy)-2-methylpyrrolidine-2-carboxylic acid

C12H14ClNO3 — CID 54581863

IUPAC(2S,4S)-4-(3-chlorophenoxy)-2-methylpyrrolidine-2-carboxylic acid
SMILESC[C@@]1(C(=O)O)C[C@H](Oc2cccc(Cl)c2)CN1
InChIInChI=1S/C12H14ClNO3/c1-12(11(15)16)6-10(7-14-12)17-9-4-2-3-8(13)5-9/h2-5,10,14H,6-7H2,1H3,(H,15,16)/t10-,12-/m0/s1
InChIKeyVPZWUCYNUCLUEU-JQWIXIFHSA-N
MW255.70 g/mol
LogP1.92
Rot. Bonds3

About (2S,4S)-4-(3-chlorophenoxy)-2-methylpyrrolidine-2-carboxylic acid

(2S,4S)-4-(3-chlorophenoxy)-2-methylpyrrolidine-2-carboxylic acid (PubChem CID 54581863) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is (2S,4S)-4-(3-chlorophenoxy)-2-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-(3-chlorophenoxy)-2-methylpyrrolidine-2-carboxylic acid
PubChem CID54581863
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Name(2S,4S)-4-(3-chlorophenoxy)-2-methylpyrrolidine-2-carboxylic acid
SMILESC[C@@]1(C(=O)O)C[C@H](Oc2cccc(Cl)c2)CN1
InChIInChI=1S/C12H14ClNO3/c1-12(11(15)16)6-10(7-14-12)17-9-4-2-3-8(13)5-9/h2-5,10,14H,6-7H2,1H3,(H,15,16)/t10-,12-/m0/s1
InChIKeyVPZWUCYNUCLUEU-JQWIXIFHSA-N
XLogP1.92
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(3-chlorophenoxy)-2-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-(3-chlorophenoxy)-2-methylpyrrolidine-2-carboxylic acid (CID 54581863) is (2S,4S)-4-(3-chlorophenoxy)-2-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-(3-chlorophenoxy)-2-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-(3-chlorophenoxy)-2-methylpyrrolidine-2-carboxylic acid is C[C@@]1(C(=O)O)C[C@H](Oc2cccc(Cl)c2)CN1.
What is the InChIKey of (2S,4S)-4-(3-chlorophenoxy)-2-methylpyrrolidine-2-carboxylic acid?
The InChIKey is VPZWUCYNUCLUEU-JQWIXIFHSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-12(11(15)16)6-10(7-14-12)17-9-4-2-3-8(13)5-9/h2-5,10,14H,6-7H2,1H3,(H,15,16)/t10-,12-/m0/s1.
What are the key properties of (2S,4S)-4-(3-chlorophenoxy)-2-methylpyrrolidine-2-carboxylic acid?
(2S,4S)-4-(3-chlorophenoxy)-2-methylpyrrolidine-2-carboxylic acid has a molecular weight of 255.70 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(3-chlorophenoxy)-2-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 54581863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).