(2S)-4-phenyl-1-phenylmethoxycarbonyl-2,5-dihydropyrrole-2-carboxylic acid

C19H17NO4 — CID 12805580

IUPAC(2S)-4-phenyl-1-phenylmethoxycarbonyl-2,5-dihydropyrrole-2-carboxylic acid
SMILESO=C(O)[C@@H]1C=C(c2ccccc2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C19H17NO4/c21-18(22)17-11-16(15-9-5-2-6-10-15)12-20(17)19(23)24-13-14-7-3-1-4-8-14/h1-11,17H,12-13H2,(H,21,22)/t17-/m0/s1
InChIKeyNCRMJLILAXQXRJ-KRWDZBQOSA-N
MW323.35 g/mol
LogP3.18
Rot. Bonds4

About (2S)-4-phenyl-1-phenylmethoxycarbonyl-2,5-dihydropyrrole-2-carboxylic acid

(2S)-4-phenyl-1-phenylmethoxycarbonyl-2,5-dihydropyrrole-2-carboxylic acid (PubChem CID 12805580) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is (2S)-4-phenyl-1-phenylmethoxycarbonyl-2,5-dihydropyrrole-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-phenyl-1-phenylmethoxycarbonyl-2,5-dihydropyrrole-2-carboxylic acid
PubChem CID12805580
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name(2S)-4-phenyl-1-phenylmethoxycarbonyl-2,5-dihydropyrrole-2-carboxylic acid
SMILESO=C(O)[C@@H]1C=C(c2ccccc2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C19H17NO4/c21-18(22)17-11-16(15-9-5-2-6-10-15)12-20(17)19(23)24-13-14-7-3-1-4-8-14/h1-11,17H,12-13H2,(H,21,22)/t17-/m0/s1
InChIKeyNCRMJLILAXQXRJ-KRWDZBQOSA-N
XLogP3.18
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-phenyl-1-phenylmethoxycarbonyl-2,5-dihydropyrrole-2-carboxylic acid?
The IUPAC name of (2S)-4-phenyl-1-phenylmethoxycarbonyl-2,5-dihydropyrrole-2-carboxylic acid (CID 12805580) is (2S)-4-phenyl-1-phenylmethoxycarbonyl-2,5-dihydropyrrole-2-carboxylic acid.
What is the SMILES notation for (2S)-4-phenyl-1-phenylmethoxycarbonyl-2,5-dihydropyrrole-2-carboxylic acid?
The canonical SMILES for (2S)-4-phenyl-1-phenylmethoxycarbonyl-2,5-dihydropyrrole-2-carboxylic acid is O=C(O)[C@@H]1C=C(c2ccccc2)CN1C(=O)OCc1ccccc1.
What is the InChIKey of (2S)-4-phenyl-1-phenylmethoxycarbonyl-2,5-dihydropyrrole-2-carboxylic acid?
The InChIKey is NCRMJLILAXQXRJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H17NO4/c21-18(22)17-11-16(15-9-5-2-6-10-15)12-20(17)19(23)24-13-14-7-3-1-4-8-14/h1-11,17H,12-13H2,(H,21,22)/t17-/m0/s1.
What are the key properties of (2S)-4-phenyl-1-phenylmethoxycarbonyl-2,5-dihydropyrrole-2-carboxylic acid?
(2S)-4-phenyl-1-phenylmethoxycarbonyl-2,5-dihydropyrrole-2-carboxylic acid has a molecular weight of 323.35 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-phenyl-1-phenylmethoxycarbonyl-2,5-dihydropyrrole-2-carboxylic acid is sourced from PubChem (CID 12805580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).