tert-butyl 3-[4-(acetamidomethyl)phenoxy]pyrrolidine-1-carboxylate

C18H26N2O4 — CID 123728468

IUPACtert-butyl 3-[4-(acetamidomethyl)phenoxy]pyrrolidine-1-carboxylate
SMILESCC(=O)NCc1ccc(OC2CCN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C18H26N2O4/c1-13(21)19-11-14-5-7-15(8-6-14)23-16-9-10-20(12-16)17(22)24-18(2,3)4/h5-8,16H,9-12H2,1-4H3,(H,19,21)
InChIKeySPVABCUWQYFFSR-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.71
Rot. Bonds4

About tert-butyl 3-[4-(acetamidomethyl)phenoxy]pyrrolidine-1-carboxylate

tert-butyl 3-[4-(acetamidomethyl)phenoxy]pyrrolidine-1-carboxylate (PubChem CID 123728468) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is tert-butyl 3-[4-(acetamidomethyl)phenoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(acetamidomethyl)phenoxy]pyrrolidine-1-carboxylate
PubChem CID123728468
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Nametert-butyl 3-[4-(acetamidomethyl)phenoxy]pyrrolidine-1-carboxylate
SMILESCC(=O)NCc1ccc(OC2CCN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C18H26N2O4/c1-13(21)19-11-14-5-7-15(8-6-14)23-16-9-10-20(12-16)17(22)24-18(2,3)4/h5-8,16H,9-12H2,1-4H3,(H,19,21)
InChIKeySPVABCUWQYFFSR-UHFFFAOYSA-N
XLogP2.71
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3S)-3-(4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 58893828
tert-butyl (3S)-3-(4-formylphenoxy)pyrrolidine-1-carboxylate
CID 11779039
tert-butyl 4-[4-(hydroxymethyl)phenoxy]piperidine-1-carboxylate
CID 22632413
tert-butyl (3S)-3-[4-[2-(phenylmethoxycarbonylamino)ethyl]phenoxy]pyrrolidine-1-carboxylate
CID 70116681
tert-butyl 3-[4-(2,3-dihydroxypropylamino)phenoxy]pyrrolidine-1-carboxylate
CID 168593612
tert-butyl 3-(4-sulfamoylphenoxy)pyrrolidine-1-carboxylate
CID 167488707
tert-butyl 3-[4-[2-(dicyanomethylidene)hydrazinyl]phenoxy]pyrrolidine-1-carboxylate
CID 169337834
tert-butyl (3S)-3-(4-bromophenoxy)piperidine-1-carboxylate
CID 166093491
tert-butyl 4-[4-[[(2,6-dimethyl-3-pyridinyl)amino]methyl]phenoxy]piperidine-1-carboxylate
CID 91229565
tert-butyl 3-[(6-chloro-3-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 86696181
tert-butyl (3S)-3-[4-(2-morpholin-4-ylethoxy)phenoxy]pyrrolidine-1-carboxylate
CID 165147867
tert-butyl 3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-(4-nitrophenoxy)pyrrolidine-1-carboxylate
CID 158582888

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(acetamidomethyl)phenoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(acetamidomethyl)phenoxy]pyrrolidine-1-carboxylate (CID 123728468) is tert-butyl 3-[4-(acetamidomethyl)phenoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(acetamidomethyl)phenoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(acetamidomethyl)phenoxy]pyrrolidine-1-carboxylate is CC(=O)NCc1ccc(OC2CCN(C(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of tert-butyl 3-[4-(acetamidomethyl)phenoxy]pyrrolidine-1-carboxylate?
The InChIKey is SPVABCUWQYFFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-13(21)19-11-14-5-7-15(8-6-14)23-16-9-10-20(12-16)17(22)24-18(2,3)4/h5-8,16H,9-12H2,1-4H3,(H,19,21).
What are the key properties of tert-butyl 3-[4-(acetamidomethyl)phenoxy]pyrrolidine-1-carboxylate?
tert-butyl 3-[4-(acetamidomethyl)phenoxy]pyrrolidine-1-carboxylate has a molecular weight of 334.42 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(acetamidomethyl)phenoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 123728468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).