tert-butyl (3S)-3-[4-(2-morpholin-4-ylethoxy)phenoxy]pyrrolidine-1-carboxylate

C21H32N2O5 — CID 165147867

IUPACtert-butyl (3S)-3-[4-(2-morpholin-4-ylethoxy)phenoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Oc2ccc(OCCN3CCOCC3)cc2)C1
InChIInChI=1S/C21H32N2O5/c1-21(2,3)28-20(24)23-9-8-19(16-23)27-18-6-4-17(5-7-18)26-15-12-22-10-13-25-14-11-22/h4-7,19H,8-16H2,1-3H3/t19-/m0/s1
InChIKeyJVDGKZVBAINTCU-IBGZPJMESA-N
MW392.50 g/mol
LogP2.79
Rot. Bonds6

About tert-butyl (3S)-3-[4-(2-morpholin-4-ylethoxy)phenoxy]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[4-(2-morpholin-4-ylethoxy)phenoxy]pyrrolidine-1-carboxylate (PubChem CID 165147867) has the molecular formula C21H32N2O5 and a molecular weight of 392.50 g/mol. Its IUPAC name is tert-butyl (3S)-3-[4-(2-morpholin-4-ylethoxy)phenoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[4-(2-morpholin-4-ylethoxy)phenoxy]pyrrolidine-1-carboxylate
PubChem CID165147867
Molecular FormulaC21H32N2O5
Molecular Weight392.50 g/mol
Exact Mass392.23
IUPAC Nametert-butyl (3S)-3-[4-(2-morpholin-4-ylethoxy)phenoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Oc2ccc(OCCN3CCOCC3)cc2)C1
InChIInChI=1S/C21H32N2O5/c1-21(2,3)28-20(24)23-9-8-19(16-23)27-18-6-4-17(5-7-18)26-15-12-22-10-13-25-14-11-22/h4-7,19H,8-16H2,1-3H3/t19-/m0/s1
InChIKeyJVDGKZVBAINTCU-IBGZPJMESA-N
XLogP2.79
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (3S)-3-(4-formylphenoxy)pyrrolidine-1-carboxylate
CID 11779039
tert-butyl (3S)-3-(4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 58893828
tert-butyl 3-(4-sulfamoylphenoxy)pyrrolidine-1-carboxylate
CID 167488707
tert-butyl 3-methyl-4-[4-(2-morpholin-4-ylethoxy)-2-pyridinyl]piperazine-1-carboxylate
CID 118555257
tert-butyl 3-[4-(acetamidomethyl)phenoxy]pyrrolidine-1-carboxylate
CID 123728468
tert-butyl 3-[(6-chloro-3-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 86696181
tert-butyl 3-[4-(2,3-dihydroxypropylamino)phenoxy]pyrrolidine-1-carboxylate
CID 168593612
tert-butyl (3S)-3-(4-bromophenoxy)piperidine-1-carboxylate
CID 166093491
tert-butyl 4-[2-[4-(hydroxymethyl)phenoxy]ethyl]piperazine-1-carboxylate
CID 164578198
tert-butyl 4-[4-(hydroxymethyl)phenoxy]piperidine-1-carboxylate
CID 22632413
tert-butyl 3-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolidine-1-carboxylate
CID 123921751
tert-butyl (3S)-3-[[2-(hydroxymethyl)-4-pyridinyl]oxy]pyrrolidine-1-carboxylate
CID 166114212

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[4-(2-morpholin-4-ylethoxy)phenoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[4-(2-morpholin-4-ylethoxy)phenoxy]pyrrolidine-1-carboxylate (CID 165147867) is tert-butyl (3S)-3-[4-(2-morpholin-4-ylethoxy)phenoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[4-(2-morpholin-4-ylethoxy)phenoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[4-(2-morpholin-4-ylethoxy)phenoxy]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](Oc2ccc(OCCN3CCOCC3)cc2)C1.
What is the InChIKey of tert-butyl (3S)-3-[4-(2-morpholin-4-ylethoxy)phenoxy]pyrrolidine-1-carboxylate?
The InChIKey is JVDGKZVBAINTCU-IBGZPJMESA-N. The full InChI is InChI=1S/C21H32N2O5/c1-21(2,3)28-20(24)23-9-8-19(16-23)27-18-6-4-17(5-7-18)26-15-12-22-10-13-25-14-11-22/h4-7,19H,8-16H2,1-3H3/t19-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[4-(2-morpholin-4-ylethoxy)phenoxy]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[4-(2-morpholin-4-ylethoxy)phenoxy]pyrrolidine-1-carboxylate has a molecular weight of 392.50 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[4-(2-morpholin-4-ylethoxy)phenoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 165147867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).