tert-butyl (2S,3R)-2-(3-methoxyphenyl)pyrrolidine-3-carboxylate

C16H23NO3 — CID 178194365

IUPACtert-butyl (2S,3R)-2-(3-methoxyphenyl)pyrrolidine-3-carboxylate
SMILESCOc1cccc([C@H]2NCC[C@H]2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H23NO3/c1-16(2,3)20-15(18)13-8-9-17-14(13)11-6-5-7-12(10-11)19-4/h5-7,10,13-14,17H,8-9H2,1-4H3/t13-,14-/m1/s1
InChIKeyWROXBRRDMYACFX-ZIAGYGMSSA-N
MW277.36 g/mol
LogP2.69
Rot. Bonds3

About tert-butyl (2S,3R)-2-(3-methoxyphenyl)pyrrolidine-3-carboxylate

tert-butyl (2S,3R)-2-(3-methoxyphenyl)pyrrolidine-3-carboxylate (PubChem CID 178194365) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is tert-butyl (2S,3R)-2-(3-methoxyphenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-2-(3-methoxyphenyl)pyrrolidine-3-carboxylate
PubChem CID178194365
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Nametert-butyl (2S,3R)-2-(3-methoxyphenyl)pyrrolidine-3-carboxylate
SMILESCOc1cccc([C@H]2NCC[C@H]2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H23NO3/c1-16(2,3)20-15(18)13-8-9-17-14(13)11-6-5-7-12(10-11)19-4/h5-7,10,13-14,17H,8-9H2,1-4H3/t13-,14-/m1/s1
InChIKeyWROXBRRDMYACFX-ZIAGYGMSSA-N
XLogP2.69
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-methoxyphenyl)azetidine-3-carboxylic acid
CID 105460068
methyl (2R,4R)-4-(3-methoxyphenyl)piperidine-2-carboxylate
CID 96530313
tert-butyl 3-(3-methoxyphenyl)azetidine-1-carboxylate
CID 171716686
methyl (3R,4R)-3-(3-methoxyphenyl)piperidine-4-carboxylate
CID 99942545
ethyl (2R,3R)-2-(3-chlorophenyl)pyrrolidine-3-carboxylate
CID 129452952
tert-butyl 2-(3-methoxyphenyl)pyrrolidine-1-carboxylate
CID 15189984
[(2R,3S)-3-(3-methoxyphenyl)pyrrolidin-2-yl]methanol
CID 131873349
tert-butyl (3S,4S)-4-amino-3-(3-methoxyphenyl)piperidine-1-carboxylate
CID 99943446
methyl (2R,3R)-2-(3,4-dichlorophenyl)pyrrolidine-3-carboxylate
CID 51432981
ethyl (2S,3R)-2-phenylpyrrolidine-3-carboxylate
CID 96575888
tert-butyl (2S,3S)-3-hydroxy-2-(3-methoxyphenyl)piperidine-1-carboxylate
CID 11381259
methyl 4-(3-methoxyphenyl)piperidine-3-carboxylate;hydrochloride
CID 91798826

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-2-(3-methoxyphenyl)pyrrolidine-3-carboxylate?
The IUPAC name of tert-butyl (2S,3R)-2-(3-methoxyphenyl)pyrrolidine-3-carboxylate (CID 178194365) is tert-butyl (2S,3R)-2-(3-methoxyphenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R)-2-(3-methoxyphenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for tert-butyl (2S,3R)-2-(3-methoxyphenyl)pyrrolidine-3-carboxylate is COc1cccc([C@H]2NCC[C@H]2C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl (2S,3R)-2-(3-methoxyphenyl)pyrrolidine-3-carboxylate?
The InChIKey is WROXBRRDMYACFX-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H23NO3/c1-16(2,3)20-15(18)13-8-9-17-14(13)11-6-5-7-12(10-11)19-4/h5-7,10,13-14,17H,8-9H2,1-4H3/t13-,14-/m1/s1.
What are the key properties of tert-butyl (2S,3R)-2-(3-methoxyphenyl)pyrrolidine-3-carboxylate?
tert-butyl (2S,3R)-2-(3-methoxyphenyl)pyrrolidine-3-carboxylate has a molecular weight of 277.36 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-2-(3-methoxyphenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 178194365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).