(3R)-3-[1-(2,3-dichloro-6-methoxyphenyl)-1,2-dihydroxyethyl]pyrrolidine-1-carboxylic acid

C14H17Cl2NO5 — CID 175296091

IUPAC(3R)-3-[1-(2,3-dichloro-6-methoxyphenyl)-1,2-dihydroxyethyl]pyrrolidine-1-carboxylic acid
SMILESCOc1ccc(Cl)c(Cl)c1C(O)(CO)[C@@H]1CCN(C(=O)O)C1
InChIInChI=1S/C14H17Cl2NO5/c1-22-10-3-2-9(15)12(16)11(10)14(21,7-18)8-4-5-17(6-8)13(19)20/h2-3,8,18,21H,4-7H2,1H3,(H,19,20)/t8-,14?/m1/s1
InChIKeyKOCHEUSIPRQKSX-ZSYIFEHUSA-N
MW350.20 g/mol
LogP2.18
Rot. Bonds4

About (3R)-3-[1-(2,3-dichloro-6-methoxyphenyl)-1,2-dihydroxyethyl]pyrrolidine-1-carboxylic acid

(3R)-3-[1-(2,3-dichloro-6-methoxyphenyl)-1,2-dihydroxyethyl]pyrrolidine-1-carboxylic acid (PubChem CID 175296091) has the molecular formula C14H17Cl2NO5 and a molecular weight of 350.20 g/mol. Its IUPAC name is (3R)-3-[1-(2,3-dichloro-6-methoxyphenyl)-1,2-dihydroxyethyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[1-(2,3-dichloro-6-methoxyphenyl)-1,2-dihydroxyethyl]pyrrolidine-1-carboxylic acid
PubChem CID175296091
Molecular FormulaC14H17Cl2NO5
Molecular Weight350.20 g/mol
Exact Mass349.05
IUPAC Name(3R)-3-[1-(2,3-dichloro-6-methoxyphenyl)-1,2-dihydroxyethyl]pyrrolidine-1-carboxylic acid
SMILESCOc1ccc(Cl)c(Cl)c1C(O)(CO)[C@@H]1CCN(C(=O)O)C1
InChIInChI=1S/C14H17Cl2NO5/c1-22-10-3-2-9(15)12(16)11(10)14(21,7-18)8-4-5-17(6-8)13(19)20/h2-3,8,18,21H,4-7H2,1H3,(H,19,20)/t8-,14?/m1/s1
InChIKeyKOCHEUSIPRQKSX-ZSYIFEHUSA-N
XLogP2.18
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.20
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[1-(2,3-dichloro-6-methoxyphenyl)-1,2-dihydroxyethyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[1-(2,3-dichloro-6-methoxyphenyl)-1,2-dihydroxyethyl]pyrrolidine-1-carboxylic acid (CID 175296091) is (3R)-3-[1-(2,3-dichloro-6-methoxyphenyl)-1,2-dihydroxyethyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[1-(2,3-dichloro-6-methoxyphenyl)-1,2-dihydroxyethyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[1-(2,3-dichloro-6-methoxyphenyl)-1,2-dihydroxyethyl]pyrrolidine-1-carboxylic acid is COc1ccc(Cl)c(Cl)c1C(O)(CO)[C@@H]1CCN(C(=O)O)C1.
What is the InChIKey of (3R)-3-[1-(2,3-dichloro-6-methoxyphenyl)-1,2-dihydroxyethyl]pyrrolidine-1-carboxylic acid?
The InChIKey is KOCHEUSIPRQKSX-ZSYIFEHUSA-N. The full InChI is InChI=1S/C14H17Cl2NO5/c1-22-10-3-2-9(15)12(16)11(10)14(21,7-18)8-4-5-17(6-8)13(19)20/h2-3,8,18,21H,4-7H2,1H3,(H,19,20)/t8-,14?/m1/s1.
What are the key properties of (3R)-3-[1-(2,3-dichloro-6-methoxyphenyl)-1,2-dihydroxyethyl]pyrrolidine-1-carboxylic acid?
(3R)-3-[1-(2,3-dichloro-6-methoxyphenyl)-1,2-dihydroxyethyl]pyrrolidine-1-carboxylic acid has a molecular weight of 350.20 g/mol, XLogP of 2.18, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[1-(2,3-dichloro-6-methoxyphenyl)-1,2-dihydroxyethyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 175296091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).