methyl (2S,4S)-1-(2-cyclopentylsulfanylacetyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate

C19H24FNO4S — CID 99875107

IUPACmethyl (2S,4S)-1-(2-cyclopentylsulfanylacetyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](Oc2ccccc2F)CN1C(=O)CSC1CCCC1
InChIInChI=1S/C19H24FNO4S/c1-24-19(23)16-10-13(25-17-9-5-4-8-15(17)20)11-21(16)18(22)12-26-14-6-2-3-7-14/h4-5,8-9,13-14,16H,2-3,6-7,10-12H2,1H3/t13-,16-/m0/s1
InChIKeyRHEBFORGWAYSEF-BBRMVZONSA-N
MW381.47 g/mol
LogP3.02
Rot. Bonds6

About methyl (2S,4S)-1-(2-cyclopentylsulfanylacetyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate

methyl (2S,4S)-1-(2-cyclopentylsulfanylacetyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate (PubChem CID 99875107) has the molecular formula C19H24FNO4S and a molecular weight of 381.47 g/mol. Its IUPAC name is methyl (2S,4S)-1-(2-cyclopentylsulfanylacetyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-1-(2-cyclopentylsulfanylacetyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
PubChem CID99875107
Molecular FormulaC19H24FNO4S
Molecular Weight381.47 g/mol
Exact Mass381.14
IUPAC Namemethyl (2S,4S)-1-(2-cyclopentylsulfanylacetyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](Oc2ccccc2F)CN1C(=O)CSC1CCCC1
InChIInChI=1S/C19H24FNO4S/c1-24-19(23)16-10-13(25-17-9-5-4-8-15(17)20)11-21(16)18(22)12-26-14-6-2-3-7-14/h4-5,8-9,13-14,16H,2-3,6-7,10-12H2,1H3/t13-,16-/m0/s1
InChIKeyRHEBFORGWAYSEF-BBRMVZONSA-N
XLogP3.02
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S,4S)-4-(2-fluorophenoxy)-1-(4-oxo-4-phenylbutanoyl)pyrrolidine-2-carboxylate
CID 99875089
methyl (2R,4S)-4-(2-fluorophenoxy)-1-(3-phenylsulfanylpropanoyl)pyrrolidine-2-carboxylate
CID 99875004
1-O-tert-butyl 2-O-methyl (2S)-4-(2-fluorophenoxy)pyrrolidine-1,2-dicarboxylate
CID 163557195
methyl 1-(2-fluorobenzoyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
CID 90620074
methyl (2R,4R)-1-[3-(benzenesulfonyl)propanoyl]-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
CID 99875040
methyl (2S,4S)-4-(2-fluorophenoxy)-1-[2-(4-propan-2-ylsulfanylphenyl)acetyl]pyrrolidine-2-carboxylate
CID 99875036
methyl 4-(2-fluorophenoxy)-1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate
CID 90620343
methyl (2S,4S)-4-(2-fluorophenoxy)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylate
CID 99874962
methyl 4-(2-fluorophenoxy)-1-(4-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 90620084
methyl (2S,4R)-4-(2-fluorophenoxy)-1-[3-(4-methylsulfonylphenyl)propanoyl]pyrrolidine-2-carboxylate
CID 99875051
methyl 1-(4-bromobenzoyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
CID 90620295
methyl 4-(2-fluorophenoxy)-1-(naphthalene-2-carbonyl)pyrrolidine-2-carboxylate
CID 90620312

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-1-(2-cyclopentylsulfanylacetyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-1-(2-cyclopentylsulfanylacetyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate (CID 99875107) is methyl (2S,4S)-1-(2-cyclopentylsulfanylacetyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-1-(2-cyclopentylsulfanylacetyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-1-(2-cyclopentylsulfanylacetyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](Oc2ccccc2F)CN1C(=O)CSC1CCCC1.
What is the InChIKey of methyl (2S,4S)-1-(2-cyclopentylsulfanylacetyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate?
The InChIKey is RHEBFORGWAYSEF-BBRMVZONSA-N. The full InChI is InChI=1S/C19H24FNO4S/c1-24-19(23)16-10-13(25-17-9-5-4-8-15(17)20)11-21(16)18(22)12-26-14-6-2-3-7-14/h4-5,8-9,13-14,16H,2-3,6-7,10-12H2,1H3/t13-,16-/m0/s1.
What are the key properties of methyl (2S,4S)-1-(2-cyclopentylsulfanylacetyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate?
methyl (2S,4S)-1-(2-cyclopentylsulfanylacetyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate has a molecular weight of 381.47 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-1-(2-cyclopentylsulfanylacetyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate is sourced from PubChem (CID 99875107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).