(4-chloro-2-methylphenyl) (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate

C20H18ClNO5 — CID 7698634

IUPAC(4-chloro-2-methylphenyl) (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1cc(Cl)ccc1OC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C20H18ClNO5/c1-12-8-14(21)2-4-16(12)27-20(24)13-9-19(23)22(11-13)15-3-5-17-18(10-15)26-7-6-25-17/h2-5,8,10,13H,6-7,9,11H2,1H3/t13-/m0/s1
InChIKeyDZSSMGPLPRTMCL-ZDUSSCGKSA-N
MW387.82 g/mol
LogP3.38
Rot. Bonds3

About (4-chloro-2-methylphenyl) (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate

(4-chloro-2-methylphenyl) (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 7698634) has the molecular formula C20H18ClNO5 and a molecular weight of 387.82 g/mol. Its IUPAC name is (4-chloro-2-methylphenyl) (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(4-chloro-2-methylphenyl) (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
PubChem CID7698634
Molecular FormulaC20H18ClNO5
Molecular Weight387.82 g/mol
Exact Mass387.09
IUPAC Name(4-chloro-2-methylphenyl) (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1cc(Cl)ccc1OC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C20H18ClNO5/c1-12-8-14(21)2-4-16(12)27-20(24)13-9-19(23)22(11-13)15-3-5-17-18(10-15)26-7-6-25-17/h2-5,8,10,13H,6-7,9,11H2,1H3/t13-/m0/s1
InChIKeyDZSSMGPLPRTMCL-ZDUSSCGKSA-N
XLogP3.38
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.82
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dichlorophenyl) (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 7918211
(2-chloro-5-methylphenyl) (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 7984932
methyl (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 94077453
(3R)-N-(5-chloro-2-methylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 40605799
(3-methylphenyl) (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 7741197
1,3-benzodioxol-5-yl (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 7913319
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl chloride
CID 50879370
(2-oxochromen-7-yl) (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 8921162
N-(2-chloro-4,6-dimethylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 18077926
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide
CID 2091453
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide
CID 4567433
(2,6-dimethylphenyl) (3R)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057061

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-methylphenyl) (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (4-chloro-2-methylphenyl) (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate (CID 7698634) is (4-chloro-2-methylphenyl) (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (4-chloro-2-methylphenyl) (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (4-chloro-2-methylphenyl) (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate is Cc1cc(Cl)ccc1OC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of (4-chloro-2-methylphenyl) (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is DZSSMGPLPRTMCL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H18ClNO5/c1-12-8-14(21)2-4-16(12)27-20(24)13-9-19(23)22(11-13)15-3-5-17-18(10-15)26-7-6-25-17/h2-5,8,10,13H,6-7,9,11H2,1H3/t13-/m0/s1.
What are the key properties of (4-chloro-2-methylphenyl) (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate?
(4-chloro-2-methylphenyl) (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 387.82 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-methylphenyl) (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 7698634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).