tert-butyl (2R)-2-[[4-(4-thiophen-2-ylphenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate

C26H29NO4S — CID 69001608

IUPACtert-butyl (2R)-2-[[4-(4-thiophen-2-ylphenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1COc1ccc(Oc2ccc(-c3cccs3)cc2)cc1
InChIInChI=1S/C26H29NO4S/c1-26(2,3)31-25(28)27-16-4-6-20(27)18-29-21-12-14-23(15-13-21)30-22-10-8-19(9-11-22)24-7-5-17-32-24/h5,7-15,17,20H,4,6,16,18H2,1-3H3/t20-/m1/s1
InChIKeyGGXKRMYLTWTWHO-HXUWFJFHSA-N
MW451.59 g/mol
LogP6.99
Rot. Bonds6

About tert-butyl (2R)-2-[[4-(4-thiophen-2-ylphenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[[4-(4-thiophen-2-ylphenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate (PubChem CID 69001608) has the molecular formula C26H29NO4S and a molecular weight of 451.59 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[4-(4-thiophen-2-ylphenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[4-(4-thiophen-2-ylphenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
PubChem CID69001608
Molecular FormulaC26H29NO4S
Molecular Weight451.59 g/mol
Exact Mass451.18
IUPAC Nametert-butyl (2R)-2-[[4-(4-thiophen-2-ylphenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1COc1ccc(Oc2ccc(-c3cccs3)cc2)cc1
InChIInChI=1S/C26H29NO4S/c1-26(2,3)31-25(28)27-16-4-6-20(27)18-29-21-12-14-23(15-13-21)30-22-10-8-19(9-11-22)24-7-5-17-32-24/h5,7-15,17,20H,4,6,16,18H2,1-3H3/t20-/m1/s1
InChIKeyGGXKRMYLTWTWHO-HXUWFJFHSA-N
XLogP6.99
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.59
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[2-[(4-Methoxyphenyl)-thiophen-2-ylmethyl]phenoxy]ethyl]pyrrolidine
CID 44456115
1-[2-[4-[(2-Methoxyphenyl)-thiophen-2-ylmethyl]phenoxy]ethyl]pyrrolidine
CID 71503018
(4S)-4-benzyl-3-[(2R)-3-(4-methoxyphenyl)-2-methyl-3-thiophen-2-ylpropanoyl]-1,3-oxazolidin-2-one
CID 134839468
(4R)-3-[(4-methoxyphenyl)methyl]-4-thiophen-3-yl-1,3-oxazolidin-2-one
CID 138978443
(4-methoxyphenyl) N-[[4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethoxy]phenyl]methyl]-N-(2-oxopropyl)carbamate
CID 59014042
4-{(S)-2-[4-(5-Benzyl-thiophen-2-yl)-phenoxymethyl]-pyrrolidin-1-yl}-butyric acid
CID 59752876
(2R)-1,1-dimethyl-2-[[4-[(4-thiophen-3-ylphenyl)methyl]phenoxy]methyl]pyrrolidin-1-ium
CID 59752885
(2R)-2-[[4-(4-thiophen-3-ylphenoxy)phenoxy]methyl]pyrrolidine
CID 59752905
(2R)-1-methyl-2-[[4-[(4-thiophen-3-ylphenyl)methyl]phenoxy]methyl]pyrrolidine
CID 59752927
4-{(S)-2-[4-(5-Phenyl-thiophen-2-ylmethyl)-phenoxymethyl]-pyrrolidin-1-yl}-butyric acid
CID 59752930
4-{(R)-2-[4-(5-Phenyl-thiophen-2-ylmethyl)-phenoxymethyl]-pyrrolidin-1-yl}-butyric acid
CID 59752944
4-[(2R)-2-[[4-(5-benzylthiophen-2-yl)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid
CID 59752952

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[4-(4-thiophen-2-ylphenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[[4-(4-thiophen-2-ylphenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate (CID 69001608) is tert-butyl (2R)-2-[[4-(4-thiophen-2-ylphenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[[4-(4-thiophen-2-ylphenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[[4-(4-thiophen-2-ylphenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]1COc1ccc(Oc2ccc(-c3cccs3)cc2)cc1.
What is the InChIKey of tert-butyl (2R)-2-[[4-(4-thiophen-2-ylphenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate?
The InChIKey is GGXKRMYLTWTWHO-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H29NO4S/c1-26(2,3)31-25(28)27-16-4-6-20(27)18-29-21-12-14-23(15-13-21)30-22-10-8-19(9-11-22)24-7-5-17-32-24/h5,7-15,17,20H,4,6,16,18H2,1-3H3/t20-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[[4-(4-thiophen-2-ylphenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[[4-(4-thiophen-2-ylphenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate has a molecular weight of 451.59 g/mol, XLogP of 6.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[4-(4-thiophen-2-ylphenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 69001608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).