ethyl (2S,3R,4S,5S)-3-tert-butyl-4-hydroxy-5-(2-methylphenyl)pyrrolidine-2-carboxylate

C18H27NO3 — CID 140857734

IUPACethyl (2S,3R,4S,5S)-3-tert-butyl-4-hydroxy-5-(2-methylphenyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H]1N[C@@H](c2ccccc2C)[C@@H](O)[C@@H]1C(C)(C)C
InChIInChI=1S/C18H27NO3/c1-6-22-17(21)15-13(18(3,4)5)16(20)14(19-15)12-10-8-7-9-11(12)2/h7-10,13-16,19-20H,6H2,1-5H3/t13-,14+,15+,16+/m1/s1
InChIKeyDXZISONVXGNUOB-UGUYLWEFSA-N
MW305.42 g/mol
LogP2.59
Rot. Bonds3

About ethyl (2S,3R,4S,5S)-3-tert-butyl-4-hydroxy-5-(2-methylphenyl)pyrrolidine-2-carboxylate

ethyl (2S,3R,4S,5S)-3-tert-butyl-4-hydroxy-5-(2-methylphenyl)pyrrolidine-2-carboxylate (PubChem CID 140857734) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is ethyl (2S,3R,4S,5S)-3-tert-butyl-4-hydroxy-5-(2-methylphenyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R,4S,5S)-3-tert-butyl-4-hydroxy-5-(2-methylphenyl)pyrrolidine-2-carboxylate
PubChem CID140857734
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Nameethyl (2S,3R,4S,5S)-3-tert-butyl-4-hydroxy-5-(2-methylphenyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H]1N[C@@H](c2ccccc2C)[C@@H](O)[C@@H]1C(C)(C)C
InChIInChI=1S/C18H27NO3/c1-6-22-17(21)15-13(18(3,4)5)16(20)14(19-15)12-10-8-7-9-11(12)2/h7-10,13-16,19-20H,6H2,1-5H3/t13-,14+,15+,16+/m1/s1
InChIKeyDXZISONVXGNUOB-UGUYLWEFSA-N
XLogP2.59
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R,4S,5S)-3-tert-butyl-4-hydroxy-5-(2-methylphenyl)pyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S,3R,4S,5S)-3-tert-butyl-4-hydroxy-5-(2-methylphenyl)pyrrolidine-2-carboxylate (CID 140857734) is ethyl (2S,3R,4S,5S)-3-tert-butyl-4-hydroxy-5-(2-methylphenyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,3R,4S,5S)-3-tert-butyl-4-hydroxy-5-(2-methylphenyl)pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S,3R,4S,5S)-3-tert-butyl-4-hydroxy-5-(2-methylphenyl)pyrrolidine-2-carboxylate is CCOC(=O)[C@H]1N[C@@H](c2ccccc2C)[C@@H](O)[C@@H]1C(C)(C)C.
What is the InChIKey of ethyl (2S,3R,4S,5S)-3-tert-butyl-4-hydroxy-5-(2-methylphenyl)pyrrolidine-2-carboxylate?
The InChIKey is DXZISONVXGNUOB-UGUYLWEFSA-N. The full InChI is InChI=1S/C18H27NO3/c1-6-22-17(21)15-13(18(3,4)5)16(20)14(19-15)12-10-8-7-9-11(12)2/h7-10,13-16,19-20H,6H2,1-5H3/t13-,14+,15+,16+/m1/s1.
What are the key properties of ethyl (2S,3R,4S,5S)-3-tert-butyl-4-hydroxy-5-(2-methylphenyl)pyrrolidine-2-carboxylate?
ethyl (2S,3R,4S,5S)-3-tert-butyl-4-hydroxy-5-(2-methylphenyl)pyrrolidine-2-carboxylate has a molecular weight of 305.42 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R,4S,5S)-3-tert-butyl-4-hydroxy-5-(2-methylphenyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 140857734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).