(2S,4S)-4-phenoxy-1-(1-prop-2-ynylpyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid

C19H18N2O4 — CID 167875963

IUPAC(2S,4S)-4-phenoxy-1-(1-prop-2-ynylpyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid
SMILESC#CCn1cccc1C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C19H18N2O4/c1-2-10-20-11-6-9-16(20)18(22)21-13-15(12-17(21)19(23)24)25-14-7-4-3-5-8-14/h1,3-9,11,15,17H,10,12-13H2,(H,23,24)/t15-,17-/m0/s1
InChIKeyBZOBWIUBHBZLAF-RDJZCZTQSA-N
MW338.36 g/mol
LogP1.87
Rot. Bonds5

About (2S,4S)-4-phenoxy-1-(1-prop-2-ynylpyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid

(2S,4S)-4-phenoxy-1-(1-prop-2-ynylpyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 167875963) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is (2S,4S)-4-phenoxy-1-(1-prop-2-ynylpyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-phenoxy-1-(1-prop-2-ynylpyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID167875963
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name(2S,4S)-4-phenoxy-1-(1-prop-2-ynylpyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid
SMILESC#CCn1cccc1C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C19H18N2O4/c1-2-10-20-11-6-9-16(20)18(22)21-13-15(12-17(21)19(23)24)25-14-7-4-3-5-8-14/h1,3-9,11,15,17H,10,12-13H2,(H,23,24)/t15-,17-/m0/s1
InChIKeyBZOBWIUBHBZLAF-RDJZCZTQSA-N
XLogP1.87
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-phenoxy-1-(1-prop-2-ynylpyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-phenoxy-1-(1-prop-2-ynylpyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid (CID 167875963) is (2S,4S)-4-phenoxy-1-(1-prop-2-ynylpyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-phenoxy-1-(1-prop-2-ynylpyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-phenoxy-1-(1-prop-2-ynylpyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid is C#CCn1cccc1C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-4-phenoxy-1-(1-prop-2-ynylpyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is BZOBWIUBHBZLAF-RDJZCZTQSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-2-10-20-11-6-9-16(20)18(22)21-13-15(12-17(21)19(23)24)25-14-7-4-3-5-8-14/h1,3-9,11,15,17H,10,12-13H2,(H,23,24)/t15-,17-/m0/s1.
What are the key properties of (2S,4S)-4-phenoxy-1-(1-prop-2-ynylpyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid?
(2S,4S)-4-phenoxy-1-(1-prop-2-ynylpyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 338.36 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-phenoxy-1-(1-prop-2-ynylpyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 167875963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).