ethyl 4-[chloro(phenyl)carbamoyl]-1-methylsulfonylpyrrolidine-3-carboxylate

C15H19ClN2O5S — CID 90979219

IUPACethyl 4-[chloro(phenyl)carbamoyl]-1-methylsulfonylpyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CN(S(C)(=O)=O)CC1C(=O)N(Cl)c1ccccc1
InChIInChI=1S/C15H19ClN2O5S/c1-3-23-15(20)13-10-17(24(2,21)22)9-12(13)14(19)18(16)11-7-5-4-6-8-11/h4-8,12-13H,3,9-10H2,1-2H3
InChIKeyYRBFWFQTUGSUFS-UHFFFAOYSA-N
MW374.85 g/mol
LogP1.24
Rot. Bonds5

About ethyl 4-[chloro(phenyl)carbamoyl]-1-methylsulfonylpyrrolidine-3-carboxylate

ethyl 4-[chloro(phenyl)carbamoyl]-1-methylsulfonylpyrrolidine-3-carboxylate (PubChem CID 90979219) has the molecular formula C15H19ClN2O5S and a molecular weight of 374.85 g/mol. Its IUPAC name is ethyl 4-[chloro(phenyl)carbamoyl]-1-methylsulfonylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[chloro(phenyl)carbamoyl]-1-methylsulfonylpyrrolidine-3-carboxylate
PubChem CID90979219
Molecular FormulaC15H19ClN2O5S
Molecular Weight374.85 g/mol
Exact Mass374.07
IUPAC Nameethyl 4-[chloro(phenyl)carbamoyl]-1-methylsulfonylpyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CN(S(C)(=O)=O)CC1C(=O)N(Cl)c1ccccc1
InChIInChI=1S/C15H19ClN2O5S/c1-3-23-15(20)13-10-17(24(2,21)22)9-12(13)14(19)18(16)11-7-5-4-6-8-11/h4-8,12-13H,3,9-10H2,1-2H3
InChIKeyYRBFWFQTUGSUFS-UHFFFAOYSA-N
XLogP1.24
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.85
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-O-benzyl 4-O-ethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate
CID 155095649
ethyl 4-benzoyl-1-methylpyrrolidine-3-carboxylate
CID 3738299
ethyl 1-benzyl-4-propan-2-ylpyrrolidine-3-carboxylate
CID 57304770
ethyl 1-methylsulfonyl-4-methylsulfonyloxypiperidine-3-carboxylate
CID 87832607
ethyl (4R)-1-benzyl-4-methylpyrrolidine-3-carboxylate
CID 145004626
ethyl (3S,4S)-3-amino-1-benzylpiperidine-4-carboxylate;dihydrochloride
CID 155921053
ethyl 1-benzyl-3-ethylpiperidine-4-carboxylate
CID 146401947
N-ethyl-1-methylsulfonyl-N-phenylpiperidine-4-carboxamide
CID 51320930
ethyl 2-[(N-acetylanilino)methyl]cyclopropane-1-carboxylate
CID 42796797
ethyl 2-benzoylcyclopropane-1-carboxylate
CID 15568394
trans-2-O-ethyl 1-O-phenyl (1R,2R)-cyclopropane-1,2-dicarboxylate
CID 101070997
ethyl (3R)-3-benzoyl-4-methylidene-1-methylsulfonylpyrrolidine-3-carboxylate
CID 155934058

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[chloro(phenyl)carbamoyl]-1-methylsulfonylpyrrolidine-3-carboxylate?
The IUPAC name of ethyl 4-[chloro(phenyl)carbamoyl]-1-methylsulfonylpyrrolidine-3-carboxylate (CID 90979219) is ethyl 4-[chloro(phenyl)carbamoyl]-1-methylsulfonylpyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 4-[chloro(phenyl)carbamoyl]-1-methylsulfonylpyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 4-[chloro(phenyl)carbamoyl]-1-methylsulfonylpyrrolidine-3-carboxylate is CCOC(=O)C1CN(S(C)(=O)=O)CC1C(=O)N(Cl)c1ccccc1.
What is the InChIKey of ethyl 4-[chloro(phenyl)carbamoyl]-1-methylsulfonylpyrrolidine-3-carboxylate?
The InChIKey is YRBFWFQTUGSUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O5S/c1-3-23-15(20)13-10-17(24(2,21)22)9-12(13)14(19)18(16)11-7-5-4-6-8-11/h4-8,12-13H,3,9-10H2,1-2H3.
What are the key properties of ethyl 4-[chloro(phenyl)carbamoyl]-1-methylsulfonylpyrrolidine-3-carboxylate?
ethyl 4-[chloro(phenyl)carbamoyl]-1-methylsulfonylpyrrolidine-3-carboxylate has a molecular weight of 374.85 g/mol, XLogP of 1.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[chloro(phenyl)carbamoyl]-1-methylsulfonylpyrrolidine-3-carboxylate is sourced from PubChem (CID 90979219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).