tert-butyl (2S,5S)-2-[(4-methoxycarbonylphenoxy)methyl]-5-methylpyrrolidine-1-carboxylate

C19H27NO5 — CID 58778563

IUPACtert-butyl (2S,5S)-2-[(4-methoxycarbonylphenoxy)methyl]-5-methylpyrrolidine-1-carboxylate
SMILESCOC(=O)c1ccc(OC[C@@H]2CC[C@H](C)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H27NO5/c1-13-6-9-15(20(13)18(22)25-19(2,3)4)12-24-16-10-7-14(8-11-16)17(21)23-5/h7-8,10-11,13,15H,6,9,12H2,1-5H3/t13-,15-/m0/s1
InChIKeyLHBREAFCJMHJPC-ZFWWWQNUSA-N
MW349.43 g/mol
LogP3.64
Rot. Bonds4

About tert-butyl (2S,5S)-2-[(4-methoxycarbonylphenoxy)methyl]-5-methylpyrrolidine-1-carboxylate

tert-butyl (2S,5S)-2-[(4-methoxycarbonylphenoxy)methyl]-5-methylpyrrolidine-1-carboxylate (PubChem CID 58778563) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is tert-butyl (2S,5S)-2-[(4-methoxycarbonylphenoxy)methyl]-5-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5S)-2-[(4-methoxycarbonylphenoxy)methyl]-5-methylpyrrolidine-1-carboxylate
PubChem CID58778563
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Nametert-butyl (2S,5S)-2-[(4-methoxycarbonylphenoxy)methyl]-5-methylpyrrolidine-1-carboxylate
SMILESCOC(=O)c1ccc(OC[C@@H]2CC[C@H](C)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H27NO5/c1-13-6-9-15(20(13)18(22)25-19(2,3)4)12-24-16-10-7-14(8-11-16)17(21)23-5/h7-8,10-11,13,15H,6,9,12H2,1-5H3/t13-,15-/m0/s1
InChIKeyLHBREAFCJMHJPC-ZFWWWQNUSA-N
XLogP3.64
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5S)-2-[(4-methoxycarbonylphenoxy)methyl]-5-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5S)-2-[(4-methoxycarbonylphenoxy)methyl]-5-methylpyrrolidine-1-carboxylate (CID 58778563) is tert-butyl (2S,5S)-2-[(4-methoxycarbonylphenoxy)methyl]-5-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5S)-2-[(4-methoxycarbonylphenoxy)methyl]-5-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5S)-2-[(4-methoxycarbonylphenoxy)methyl]-5-methylpyrrolidine-1-carboxylate is COC(=O)c1ccc(OC[C@@H]2CC[C@H](C)N2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2S,5S)-2-[(4-methoxycarbonylphenoxy)methyl]-5-methylpyrrolidine-1-carboxylate?
The InChIKey is LHBREAFCJMHJPC-ZFWWWQNUSA-N. The full InChI is InChI=1S/C19H27NO5/c1-13-6-9-15(20(13)18(22)25-19(2,3)4)12-24-16-10-7-14(8-11-16)17(21)23-5/h7-8,10-11,13,15H,6,9,12H2,1-5H3/t13-,15-/m0/s1.
What are the key properties of tert-butyl (2S,5S)-2-[(4-methoxycarbonylphenoxy)methyl]-5-methylpyrrolidine-1-carboxylate?
tert-butyl (2S,5S)-2-[(4-methoxycarbonylphenoxy)methyl]-5-methylpyrrolidine-1-carboxylate has a molecular weight of 349.43 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5S)-2-[(4-methoxycarbonylphenoxy)methyl]-5-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 58778563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).