ethyl (3S,4R)-1-benzyl-3-chloro-4-(chloromethyl)-2-oxopyrrolidine-3-carboxylate

C15H17Cl2NO3 — CID 10496631

IUPACethyl (3S,4R)-1-benzyl-3-chloro-4-(chloromethyl)-2-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(Cl)C(=O)N(Cc2ccccc2)C[C@@H]1CCl
InChIInChI=1S/C15H17Cl2NO3/c1-2-21-14(20)15(17)12(8-16)10-18(13(15)19)9-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3/t12-,15-/m0/s1
InChIKeyRVCPSAZGTIXSRI-WFASDCNBSA-N
MW330.21 g/mol
LogP2.42
Rot. Bonds5

About ethyl (3S,4R)-1-benzyl-3-chloro-4-(chloromethyl)-2-oxopyrrolidine-3-carboxylate

ethyl (3S,4R)-1-benzyl-3-chloro-4-(chloromethyl)-2-oxopyrrolidine-3-carboxylate (PubChem CID 10496631) has the molecular formula C15H17Cl2NO3 and a molecular weight of 330.21 g/mol. Its IUPAC name is ethyl (3S,4R)-1-benzyl-3-chloro-4-(chloromethyl)-2-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4R)-1-benzyl-3-chloro-4-(chloromethyl)-2-oxopyrrolidine-3-carboxylate
PubChem CID10496631
Molecular FormulaC15H17Cl2NO3
Molecular Weight330.21 g/mol
Exact Mass329.06
IUPAC Nameethyl (3S,4R)-1-benzyl-3-chloro-4-(chloromethyl)-2-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(Cl)C(=O)N(Cc2ccccc2)C[C@@H]1CCl
InChIInChI=1S/C15H17Cl2NO3/c1-2-21-14(20)15(17)12(8-16)10-18(13(15)19)9-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3/t12-,15-/m0/s1
InChIKeyRVCPSAZGTIXSRI-WFASDCNBSA-N
XLogP2.42
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.21
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-benzyl-2-oxo-6,6-diphenyl-3-azabicyclo[3.1.0]hexane-1-carboxylate
CID 135069210
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CID 123926319
ethyl 1-benzyl-3-(hydroxymethyl)-5-oxopyrrolidine-3-carboxylate
CID 83854421
diethyl 5-anilino-1-benzyl-2-oxopiperidine-4,4-dicarboxylate
CID 177394633
[[(3R,4R)-1-benzyl-3-chloro-4-(chloromethyl)-2-oxopyrrolidin-3-yl]-(furan-2-yl)methyl] acetate
CID 10668436
ethyl (3R,4R,5S)-1-benzyl-5-ethyl-4-hydroxy-2-oxopiperidine-3-carboxylate
CID 102264565
diethyl 1-benzyl-5-oxo-3-propan-2-ylpyrrolidine-2,2-dicarboxylate
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cis-ethyl (1R,2R)-1-chloro-2-phenylcyclopropane-1-carboxylate
CID 25137557
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CID 15307099
ethyl 2-benzyl-1,6-dioxo-3,4,7,8-tetrahydroisoquinoline-8a-carboxylate
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(3R,4R)-1-benzyl-3-chloro-4-(dichloromethyl)-3-methylpyrrolidin-2-one
CID 100987586
(3S,4R)-1-benzyl-3-chloro-4-(dichloromethyl)-3-methylpyrrolidin-2-one
CID 100987589

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R)-1-benzyl-3-chloro-4-(chloromethyl)-2-oxopyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3S,4R)-1-benzyl-3-chloro-4-(chloromethyl)-2-oxopyrrolidine-3-carboxylate (CID 10496631) is ethyl (3S,4R)-1-benzyl-3-chloro-4-(chloromethyl)-2-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3S,4R)-1-benzyl-3-chloro-4-(chloromethyl)-2-oxopyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3S,4R)-1-benzyl-3-chloro-4-(chloromethyl)-2-oxopyrrolidine-3-carboxylate is CCOC(=O)[C@@]1(Cl)C(=O)N(Cc2ccccc2)C[C@@H]1CCl.
What is the InChIKey of ethyl (3S,4R)-1-benzyl-3-chloro-4-(chloromethyl)-2-oxopyrrolidine-3-carboxylate?
The InChIKey is RVCPSAZGTIXSRI-WFASDCNBSA-N. The full InChI is InChI=1S/C15H17Cl2NO3/c1-2-21-14(20)15(17)12(8-16)10-18(13(15)19)9-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3/t12-,15-/m0/s1.
What are the key properties of ethyl (3S,4R)-1-benzyl-3-chloro-4-(chloromethyl)-2-oxopyrrolidine-3-carboxylate?
ethyl (3S,4R)-1-benzyl-3-chloro-4-(chloromethyl)-2-oxopyrrolidine-3-carboxylate has a molecular weight of 330.21 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R)-1-benzyl-3-chloro-4-(chloromethyl)-2-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 10496631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).