(2S)-4-(1,3-dioxoisoindol-2-yl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid

C21H18N2O6 — CID 70468975

IUPAC(2S)-4-(1,3-dioxoisoindol-2-yl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC(N2C(=O)c3ccccc3C2=O)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C21H18N2O6/c24-18-15-8-4-5-9-16(15)19(25)23(18)14-10-17(20(26)27)22(11-14)21(28)29-12-13-6-2-1-3-7-13/h1-9,14,17H,10-12H2,(H,26,27)/t14?,17-/m0/s1
InChIKeySNBVMEJVMNLWDW-JRZJBTRGSA-N
MW394.38 g/mol
LogP2.15
Rot. Bonds4

About (2S)-4-(1,3-dioxoisoindol-2-yl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid

(2S)-4-(1,3-dioxoisoindol-2-yl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid (PubChem CID 70468975) has the molecular formula C21H18N2O6 and a molecular weight of 394.38 g/mol. Its IUPAC name is (2S)-4-(1,3-dioxoisoindol-2-yl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-(1,3-dioxoisoindol-2-yl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
PubChem CID70468975
Molecular FormulaC21H18N2O6
Molecular Weight394.38 g/mol
Exact Mass394.12
IUPAC Name(2S)-4-(1,3-dioxoisoindol-2-yl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC(N2C(=O)c3ccccc3C2=O)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C21H18N2O6/c24-18-15-8-4-5-9-16(15)19(25)23(18)14-10-17(20(26)27)22(11-14)21(28)29-12-13-6-2-1-3-7-13/h1-9,14,17H,10-12H2,(H,26,27)/t14?,17-/m0/s1
InChIKeySNBVMEJVMNLWDW-JRZJBTRGSA-N
XLogP2.15
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,4S)-1-phenylmethoxycarbonyl-4-piperidin-1-ylpyrrolidine-2-carboxylic acid
CID 70469193
(2R,4S)-1-phenylmethoxycarbonylpyrrolidine-2,4-dicarboxylic acid
CID 18391508
(2S,4R)-1-phenylmethoxycarbonyl-4-propylpyrrolidine-2-carboxylic acid
CID 22802136
(2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 18391514
(2S,4S)-4-amino-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146013325
(2S,4S)-4-(1-adamantyloxy)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 22819404
benzyl 5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 19773719
(2S)-4-(3,4-dihydronaphthalen-1-yl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 70550908
cyclohexanamine;4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 126475877
(2S)-4-(furan-3-yl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 70551253
(2R,5S)-5-fluoro-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 178194232
(2R)-4-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 34176386

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(1,3-dioxoisoindol-2-yl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-4-(1,3-dioxoisoindol-2-yl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid (CID 70468975) is (2S)-4-(1,3-dioxoisoindol-2-yl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-(1,3-dioxoisoindol-2-yl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-4-(1,3-dioxoisoindol-2-yl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CC(N2C(=O)c3ccccc3C2=O)CN1C(=O)OCc1ccccc1.
What is the InChIKey of (2S)-4-(1,3-dioxoisoindol-2-yl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The InChIKey is SNBVMEJVMNLWDW-JRZJBTRGSA-N. The full InChI is InChI=1S/C21H18N2O6/c24-18-15-8-4-5-9-16(15)19(25)23(18)14-10-17(20(26)27)22(11-14)21(28)29-12-13-6-2-1-3-7-13/h1-9,14,17H,10-12H2,(H,26,27)/t14?,17-/m0/s1.
What are the key properties of (2S)-4-(1,3-dioxoisoindol-2-yl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
(2S)-4-(1,3-dioxoisoindol-2-yl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid has a molecular weight of 394.38 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(1,3-dioxoisoindol-2-yl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70468975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).