methyl (2S,4S)-1-[(5-chlorothiophen-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate

C11H14ClNO3S — CID 71850550

IUPACmethyl (2S,4S)-1-[(5-chlorothiophen-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](O)CN1Cc1ccc(Cl)s1
InChIInChI=1S/C11H14ClNO3S/c1-16-11(15)9-4-7(14)5-13(9)6-8-2-3-10(12)17-8/h2-3,7,9,14H,4-6H2,1H3/t7-,9-/m0/s1
InChIKeyKAHIWFZHOPXMKK-CBAPKCEASA-N
MW275.76 g/mol
LogP1.51
Rot. Bonds3

About methyl (2S,4S)-1-[(5-chlorothiophen-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate

methyl (2S,4S)-1-[(5-chlorothiophen-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 71850550) has the molecular formula C11H14ClNO3S and a molecular weight of 275.76 g/mol. Its IUPAC name is methyl (2S,4S)-1-[(5-chlorothiophen-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-1-[(5-chlorothiophen-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate
PubChem CID71850550
Molecular FormulaC11H14ClNO3S
Molecular Weight275.76 g/mol
Exact Mass275.04
IUPAC Namemethyl (2S,4S)-1-[(5-chlorothiophen-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](O)CN1Cc1ccc(Cl)s1
InChIInChI=1S/C11H14ClNO3S/c1-16-11(15)9-4-7(14)5-13(9)6-8-2-3-10(12)17-8/h2-3,7,9,14H,4-6H2,1H3/t7-,9-/m0/s1
InChIKeyKAHIWFZHOPXMKK-CBAPKCEASA-N
XLogP1.51
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.76
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-1-[(5-chlorothiophen-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-1-[(5-chlorothiophen-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate (CID 71850550) is methyl (2S,4S)-1-[(5-chlorothiophen-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-1-[(5-chlorothiophen-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-1-[(5-chlorothiophen-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](O)CN1Cc1ccc(Cl)s1.
What is the InChIKey of methyl (2S,4S)-1-[(5-chlorothiophen-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is KAHIWFZHOPXMKK-CBAPKCEASA-N. The full InChI is InChI=1S/C11H14ClNO3S/c1-16-11(15)9-4-7(14)5-13(9)6-8-2-3-10(12)17-8/h2-3,7,9,14H,4-6H2,1H3/t7-,9-/m0/s1.
What are the key properties of methyl (2S,4S)-1-[(5-chlorothiophen-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate?
methyl (2S,4S)-1-[(5-chlorothiophen-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 275.76 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-1-[(5-chlorothiophen-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 71850550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).