(2R,5R)-2-[(1S,2R)-2-amino-2-carboxy-1-hydroxyethyl]-5-(3-methylphenyl)pyrrolidine-2-carboxylic acid

C15H20N2O5 — CID 44570349

IUPAC(2R,5R)-2-[(1S,2R)-2-amino-2-carboxy-1-hydroxyethyl]-5-(3-methylphenyl)pyrrolidine-2-carboxylic acid
SMILESCc1cccc([C@H]2CC[C@](C(=O)O)([C@@H](O)[C@@H](N)C(=O)O)N2)c1
InChIInChI=1S/C15H20N2O5/c1-8-3-2-4-9(7-8)10-5-6-15(17-10,14(21)22)12(18)11(16)13(19)20/h2-4,7,10-12,17-18H,5-6,16H2,1H3,(H,19,20)(H,21,22)/t10-,11-,12+,15-/m1/s1
InChIKeyLDRGTHNCTHGCCH-MCYUEQNJSA-N
MW308.33 g/mol
LogP0.02
Rot. Bonds5

About (2R,5R)-2-[(1S,2R)-2-amino-2-carboxy-1-hydroxyethyl]-5-(3-methylphenyl)pyrrolidine-2-carboxylic acid

(2R,5R)-2-[(1S,2R)-2-amino-2-carboxy-1-hydroxyethyl]-5-(3-methylphenyl)pyrrolidine-2-carboxylic acid (PubChem CID 44570349) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is (2R,5R)-2-[(1S,2R)-2-amino-2-carboxy-1-hydroxyethyl]-5-(3-methylphenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,5R)-2-[(1S,2R)-2-amino-2-carboxy-1-hydroxyethyl]-5-(3-methylphenyl)pyrrolidine-2-carboxylic acid
PubChem CID44570349
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Name(2R,5R)-2-[(1S,2R)-2-amino-2-carboxy-1-hydroxyethyl]-5-(3-methylphenyl)pyrrolidine-2-carboxylic acid
SMILESCc1cccc([C@H]2CC[C@](C(=O)O)([C@@H](O)[C@@H](N)C(=O)O)N2)c1
InChIInChI=1S/C15H20N2O5/c1-8-3-2-4-9(7-8)10-5-6-15(17-10,14(21)22)12(18)11(16)13(19)20/h2-4,7,10-12,17-18H,5-6,16H2,1H3,(H,19,20)(H,21,22)/t10-,11-,12+,15-/m1/s1
InChIKeyLDRGTHNCTHGCCH-MCYUEQNJSA-N
XLogP0.02
TPSA132.88 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 50.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-[(1S,2R)-2-amino-2-carboxy-1-hydroxyethyl]-5-(3-methylphenyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,5R)-2-[(1S,2R)-2-amino-2-carboxy-1-hydroxyethyl]-5-(3-methylphenyl)pyrrolidine-2-carboxylic acid (CID 44570349) is (2R,5R)-2-[(1S,2R)-2-amino-2-carboxy-1-hydroxyethyl]-5-(3-methylphenyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,5R)-2-[(1S,2R)-2-amino-2-carboxy-1-hydroxyethyl]-5-(3-methylphenyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,5R)-2-[(1S,2R)-2-amino-2-carboxy-1-hydroxyethyl]-5-(3-methylphenyl)pyrrolidine-2-carboxylic acid is Cc1cccc([C@H]2CC[C@](C(=O)O)([C@@H](O)[C@@H](N)C(=O)O)N2)c1.
What is the InChIKey of (2R,5R)-2-[(1S,2R)-2-amino-2-carboxy-1-hydroxyethyl]-5-(3-methylphenyl)pyrrolidine-2-carboxylic acid?
The InChIKey is LDRGTHNCTHGCCH-MCYUEQNJSA-N. The full InChI is InChI=1S/C15H20N2O5/c1-8-3-2-4-9(7-8)10-5-6-15(17-10,14(21)22)12(18)11(16)13(19)20/h2-4,7,10-12,17-18H,5-6,16H2,1H3,(H,19,20)(H,21,22)/t10-,11-,12+,15-/m1/s1.
What are the key properties of (2R,5R)-2-[(1S,2R)-2-amino-2-carboxy-1-hydroxyethyl]-5-(3-methylphenyl)pyrrolidine-2-carboxylic acid?
(2R,5R)-2-[(1S,2R)-2-amino-2-carboxy-1-hydroxyethyl]-5-(3-methylphenyl)pyrrolidine-2-carboxylic acid has a molecular weight of 308.33 g/mol, XLogP of 0.02, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-2-[(1S,2R)-2-amino-2-carboxy-1-hydroxyethyl]-5-(3-methylphenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 44570349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).