ethyl (2R)-1-(3-chloro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylate

C16H16ClNO3S — CID 833664

IUPACethyl (2R)-1-(3-chloro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H]1CCCN1C(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C16H16ClNO3S/c1-2-21-16(20)11-7-5-9-18(11)15(19)14-13(17)10-6-3-4-8-12(10)22-14/h3-4,6,8,11H,2,5,7,9H2,1H3/t11-/m1/s1
InChIKeyAMSPDGCGOZGYJZ-LLVKDONJSA-N
MW337.83 g/mol
LogP3.72
Rot. Bonds3

About ethyl (2R)-1-(3-chloro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylate

ethyl (2R)-1-(3-chloro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 833664) has the molecular formula C16H16ClNO3S and a molecular weight of 337.83 g/mol. Its IUPAC name is ethyl (2R)-1-(3-chloro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-1-(3-chloro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylate
PubChem CID833664
Molecular FormulaC16H16ClNO3S
Molecular Weight337.83 g/mol
Exact Mass337.05
IUPAC Nameethyl (2R)-1-(3-chloro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H]1CCCN1C(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C16H16ClNO3S/c1-2-21-16(20)11-7-5-9-18(11)15(19)14-13(17)10-6-3-4-8-12(10)22-14/h3-4,6,8,11H,2,5,7,9H2,1H3/t11-/m1/s1
InChIKeyAMSPDGCGOZGYJZ-LLVKDONJSA-N
XLogP3.72
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.83
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2S)-1-(3-methyl-1-benzothiophene-2-carbonyl)piperidine-2-carboxylate
CID 52812103
ethyl 4-(3-chloro-1-benzothiophene-2-carbonyl)thiomorpholine-3-carboxylate
CID 42936046
ethyl (2S)-1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate
CID 71431618
methyl 1-(3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 43410173
(3-chloro-1-benzothiophen-2-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 66261276
ethyl (2R)-1-(1,3-benzothiazole-2-carbonyl)pyrrolidine-2-carboxylate
CID 122143740
(3-chloro-1-benzothiophen-2-yl)-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methanone
CID 30035571
ethyl 1-(2,6-dichloropyridine-3-carbonyl)pyrrolidine-2-carboxylate
CID 106993639
ethyl (2S)-1-(3-chloro-2-nitrobenzoyl)pyrrolidine-2-carboxylate
CID 102353546
ethyl 1-(4-amino-5-methylthiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 55005656
ethyl 1-(thiophene-2-carbonyl)piperidine-2-carboxylate
CID 60724197
ethyl 1-(1,5-dimethylpyrrole-2-carbonyl)pyrrolidine-2-carboxylate
CID 55006109

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-1-(3-chloro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2R)-1-(3-chloro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylate (CID 833664) is ethyl (2R)-1-(3-chloro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2R)-1-(3-chloro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2R)-1-(3-chloro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylate is CCOC(=O)[C@H]1CCCN1C(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of ethyl (2R)-1-(3-chloro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is AMSPDGCGOZGYJZ-LLVKDONJSA-N. The full InChI is InChI=1S/C16H16ClNO3S/c1-2-21-16(20)11-7-5-9-18(11)15(19)14-13(17)10-6-3-4-8-12(10)22-14/h3-4,6,8,11H,2,5,7,9H2,1H3/t11-/m1/s1.
What are the key properties of ethyl (2R)-1-(3-chloro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylate?
ethyl (2R)-1-(3-chloro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 337.83 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-1-(3-chloro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 833664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).