tert-butyl (3S)-3-(4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate

C17H23NO5 — CID 58893828

IUPACtert-butyl (3S)-3-(4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
SMILESCOC(=O)c1ccc(O[C@H]2CCN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C17H23NO5/c1-17(2,3)23-16(20)18-10-9-14(11-18)22-13-7-5-12(6-8-13)15(19)21-4/h5-8,14H,9-11H2,1-4H3/t14-/m0/s1
InChIKeySZQHAGCUMNTHMM-AWEZNQCLSA-N
MW321.37 g/mol
LogP2.86
Rot. Bonds3

About tert-butyl (3S)-3-(4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate

tert-butyl (3S)-3-(4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate (PubChem CID 58893828) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is tert-butyl (3S)-3-(4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
PubChem CID58893828
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Nametert-butyl (3S)-3-(4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
SMILESCOC(=O)c1ccc(O[C@H]2CCN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C17H23NO5/c1-17(2,3)23-16(20)18-10-9-14(11-18)22-13-7-5-12(6-8-13)15(19)21-4/h5-8,14H,9-11H2,1-4H3/t14-/m0/s1
InChIKeySZQHAGCUMNTHMM-AWEZNQCLSA-N
XLogP2.86
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypyridine-3-carboxylate
CID 69169990
tert-butyl (3S)-3-(2-bromo-4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 122634557
tert-butyl (3S)-3-(4-formylphenoxy)pyrrolidine-1-carboxylate
CID 11779039
tert-butyl 3-(2-ethyl-4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 90730266
tert-butyl 3-[1-(4-methoxycarbonylphenyl)piperidin-4-yl]oxypyrrolidine-1-carboxylate
CID 155212132
tert-butyl 3-(4-sulfamoylphenoxy)pyrrolidine-1-carboxylate
CID 167488707
tert-butyl 3-[4-(acetamidomethyl)phenoxy]pyrrolidine-1-carboxylate
CID 123728468
tert-butyl 3-[4-(2,3-dihydroxypropylamino)phenoxy]pyrrolidine-1-carboxylate
CID 168593612
tert-butyl (3R)-3-(3-chloro-4-methoxycarbonylphenoxy)piperidine-1-carboxylate
CID 170566656
tert-butyl (3S)-3-(4-bromophenoxy)piperidine-1-carboxylate
CID 166093491
tert-butyl 3-[(6-chloro-3-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 86696181
tert-butyl 3-[4-[2-(dicyanomethylidene)hydrazinyl]phenoxy]pyrrolidine-1-carboxylate
CID 169337834

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate (CID 58893828) is tert-butyl (3S)-3-(4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate is COC(=O)c1ccc(O[C@H]2CCN(C(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of tert-butyl (3S)-3-(4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate?
The InChIKey is SZQHAGCUMNTHMM-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23NO5/c1-17(2,3)23-16(20)18-10-9-14(11-18)22-13-7-5-12(6-8-13)15(19)21-4/h5-8,14H,9-11H2,1-4H3/t14-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-(4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate has a molecular weight of 321.37 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 58893828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).