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

C18H26N2O4 — CID 176877608

IUPACtert-butyl 3-[3-(dimethylcarbamoyl)phenoxy]pyrrolidine-1-carboxylate
SMILESCN(C)C(=O)c1cccc(OC2CCN(C(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C18H26N2O4/c1-18(2,3)24-17(22)20-10-9-15(12-20)23-14-8-6-7-13(11-14)16(21)19(4)5/h6-8,11,15H,9-10,12H2,1-5H3
InChIKeyNRPDWPFSRYUFMZ-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.78
Rot. Bonds3

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

tert-butyl 3-[3-(dimethylcarbamoyl)phenoxy]pyrrolidine-1-carboxylate (PubChem CID 176877608) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is tert-butyl 3-[3-(dimethylcarbamoyl)phenoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-(dimethylcarbamoyl)phenoxy]pyrrolidine-1-carboxylate
PubChem CID176877608
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Nametert-butyl 3-[3-(dimethylcarbamoyl)phenoxy]pyrrolidine-1-carboxylate
SMILESCN(C)C(=O)c1cccc(OC2CCN(C(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C18H26N2O4/c1-18(2,3)24-17(22)20-10-9-15(12-20)23-14-8-6-7-13(11-14)16(21)19(4)5/h6-8,11,15H,9-10,12H2,1-5H3
InChIKeyNRPDWPFSRYUFMZ-UHFFFAOYSA-N
XLogP2.78
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[3-(dimethylamino)phenoxy]pyrrolidine-1-carboxylate
CID 24902561
tert-butyl 3-[3-(dimethylamino)phenoxy]piperidine-1-carboxylate
CID 24902463
tert-butyl 3-(3-iodophenoxy)piperidine-1-carboxylate
CID 67203985
tert-butyl (3S)-3-(4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 58893828
tert-butyl (3S)-3-(3-cyano-4-nitrophenoxy)pyrrolidine-1-carboxylate
CID 166538428
tert-butyl (3S)-3-(4-formylphenoxy)pyrrolidine-1-carboxylate
CID 11779039
tert-butyl 4-[3-[(1R)-1-hydroxyethyl]phenoxy]piperidine-1-carboxylate
CID 124636293
tert-butyl (3S)-3-[[2-(hydroxymethyl)-4-pyridinyl]oxy]pyrrolidine-1-carboxylate
CID 166114212
tert-butyl 3-[4-amino-3-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
CID 166611413
methyl 5-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypyridine-3-carboxylate
CID 69169990
tert-butyl 3-(3-isocyanatophenoxy)piperidine-1-carboxylate
CID 169354657
3-[[(1S,5R)-3-bicyclo[3.2.1]octanyl]oxy]-N,N-dimethylbenzamide
CID 70660969

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(dimethylcarbamoyl)phenoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-(dimethylcarbamoyl)phenoxy]pyrrolidine-1-carboxylate (CID 176877608) is tert-butyl 3-[3-(dimethylcarbamoyl)phenoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-(dimethylcarbamoyl)phenoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-(dimethylcarbamoyl)phenoxy]pyrrolidine-1-carboxylate is CN(C)C(=O)c1cccc(OC2CCN(C(=O)OC(C)(C)C)C2)c1.
What is the InChIKey of tert-butyl 3-[3-(dimethylcarbamoyl)phenoxy]pyrrolidine-1-carboxylate?
The InChIKey is NRPDWPFSRYUFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-18(2,3)24-17(22)20-10-9-15(12-20)23-14-8-6-7-13(11-14)16(21)19(4)5/h6-8,11,15H,9-10,12H2,1-5H3.
What are the key properties of tert-butyl 3-[3-(dimethylcarbamoyl)phenoxy]pyrrolidine-1-carboxylate?
tert-butyl 3-[3-(dimethylcarbamoyl)phenoxy]pyrrolidine-1-carboxylate has a molecular weight of 334.42 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(dimethylcarbamoyl)phenoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 176877608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).