methyl (2S,3R)-2-(2-propan-2-ylsulfanylphenyl)pyrrolidine-3-carboxylate

C15H21NO2S — CID 91349556

IUPACmethyl (2S,3R)-2-(2-propan-2-ylsulfanylphenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CCN[C@@H]1c1ccccc1SC(C)C
InChIInChI=1S/C15H21NO2S/c1-10(2)19-13-7-5-4-6-11(13)14-12(8-9-16-14)15(17)18-3/h4-7,10,12,14,16H,8-9H2,1-3H3/t12-,14-/m1/s1
InChIKeyVVYHDBOQECWBBE-TZMCWYRMSA-N
MW279.41 g/mol
LogP3.01
Rot. Bonds4

About methyl (2S,3R)-2-(2-propan-2-ylsulfanylphenyl)pyrrolidine-3-carboxylate

methyl (2S,3R)-2-(2-propan-2-ylsulfanylphenyl)pyrrolidine-3-carboxylate (PubChem CID 91349556) has the molecular formula C15H21NO2S and a molecular weight of 279.41 g/mol. Its IUPAC name is methyl (2S,3R)-2-(2-propan-2-ylsulfanylphenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-(2-propan-2-ylsulfanylphenyl)pyrrolidine-3-carboxylate
PubChem CID91349556
Molecular FormulaC15H21NO2S
Molecular Weight279.41 g/mol
Exact Mass279.13
IUPAC Namemethyl (2S,3R)-2-(2-propan-2-ylsulfanylphenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CCN[C@@H]1c1ccccc1SC(C)C
InChIInChI=1S/C15H21NO2S/c1-10(2)19-13-7-5-4-6-11(13)14-12(8-9-16-14)15(17)18-3/h4-7,10,12,14,16H,8-9H2,1-3H3/t12-,14-/m1/s1
InChIKeyVVYHDBOQECWBBE-TZMCWYRMSA-N
XLogP3.01
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-phenylpyrrolidine-3-carboxylate
CID 12955149
methyl (3S)-2-(2,6-dichlorophenyl)pyrrolidine-3-carboxylate
CID 17389578
methyl (2R,3R)-2-(2,4-dichlorophenyl)pyrrolidine-3-carboxylate
CID 51616375
methyl (2S,3R)-2-(4-chlorophenyl)pyrrolidine-3-carboxylate
CID 11207186
ethyl (2R,3R)-2-(2-chlorophenyl)pyrrolidine-3-carboxylate
CID 129452981
methyl (2R,3R)-2-propan-2-ylpyrrolidine-3-carboxylate;hydrochloride
CID 122163643
methyl (2R,3R)-2-(3,4-dichlorophenyl)pyrrolidine-3-carboxylate
CID 51432981
methyl (2S,3R)-2-(4-nitrophenyl)pyrrolidine-3-carboxylate
CID 11482085
4-(methoxycarbonylamino)-2-[(2S,3R)-3-methoxycarbonylpyrrolidin-2-yl]benzenesulfinic acid
CID 70953763
4-(methoxycarbonylamino)-2-[(2S,3R)-3-methoxycarbonylpyrrolidin-2-yl]benzenesulfinate
CID 70953762
methyl 2-(2-fluorophenyl)piperidine-4-carboxylate
CID 105498960
methyl 3-(2-methylphenyl)piperidine-4-carboxylate;hydrochloride
CID 91798782

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-(2-propan-2-ylsulfanylphenyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl (2S,3R)-2-(2-propan-2-ylsulfanylphenyl)pyrrolidine-3-carboxylate (CID 91349556) is methyl (2S,3R)-2-(2-propan-2-ylsulfanylphenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (2S,3R)-2-(2-propan-2-ylsulfanylphenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (2S,3R)-2-(2-propan-2-ylsulfanylphenyl)pyrrolidine-3-carboxylate is COC(=O)[C@@H]1CCN[C@@H]1c1ccccc1SC(C)C.
What is the InChIKey of methyl (2S,3R)-2-(2-propan-2-ylsulfanylphenyl)pyrrolidine-3-carboxylate?
The InChIKey is VVYHDBOQECWBBE-TZMCWYRMSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-10(2)19-13-7-5-4-6-11(13)14-12(8-9-16-14)15(17)18-3/h4-7,10,12,14,16H,8-9H2,1-3H3/t12-,14-/m1/s1.
What are the key properties of methyl (2S,3R)-2-(2-propan-2-ylsulfanylphenyl)pyrrolidine-3-carboxylate?
methyl (2S,3R)-2-(2-propan-2-ylsulfanylphenyl)pyrrolidine-3-carboxylate has a molecular weight of 279.41 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-(2-propan-2-ylsulfanylphenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 91349556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).