(2S,4S)-4-(3-chlorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C16H20ClNO5 — CID 26192607

IUPAC(2S,4S)-4-(3-chlorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](Oc2cccc(Cl)c2)C[C@H]1C(=O)O
InChIInChI=1S/C16H20ClNO5/c1-16(2,3)23-15(21)18-9-12(8-13(18)14(19)20)22-11-6-4-5-10(17)7-11/h4-7,12-13H,8-9H2,1-3H3,(H,19,20)/t12-,13-/m0/s1
InChIKeyRHZIYXIKVQLGRP-STQMWFEESA-N
MW341.79 g/mol
LogP3.18
Rot. Bonds3

About (2S,4S)-4-(3-chlorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-(3-chlorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 26192607) has the molecular formula C16H20ClNO5 and a molecular weight of 341.79 g/mol. Its IUPAC name is (2S,4S)-4-(3-chlorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-(3-chlorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID26192607
Molecular FormulaC16H20ClNO5
Molecular Weight341.79 g/mol
Exact Mass341.10
IUPAC Name(2S,4S)-4-(3-chlorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](Oc2cccc(Cl)c2)C[C@H]1C(=O)O
InChIInChI=1S/C16H20ClNO5/c1-16(2,3)23-15(21)18-9-12(8-13(18)14(19)20)22-11-6-4-5-10(17)7-11/h4-7,12-13H,8-9H2,1-3H3,(H,19,20)/t12-,13-/m0/s1
InChIKeyRHZIYXIKVQLGRP-STQMWFEESA-N
XLogP3.18
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.79
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(3-chlorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-(3-chlorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 26192607) is (2S,4S)-4-(3-chlorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-(3-chlorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-(3-chlorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1C[C@@H](Oc2cccc(Cl)c2)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-4-(3-chlorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is RHZIYXIKVQLGRP-STQMWFEESA-N. The full InChI is InChI=1S/C16H20ClNO5/c1-16(2,3)23-15(21)18-9-12(8-13(18)14(19)20)22-11-6-4-5-10(17)7-11/h4-7,12-13H,8-9H2,1-3H3,(H,19,20)/t12-,13-/m0/s1.
What are the key properties of (2S,4S)-4-(3-chlorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-(3-chlorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 341.79 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(3-chlorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 26192607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).