(2S,4R)-4-(4-tert-butylphenoxy)pyrrolidine-2-carboxylic acid

C15H21NO3 — CID 24754776

IUPAC(2S,4R)-4-(4-tert-butylphenoxy)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)c1ccc(O[C@H]2CN[C@H](C(=O)O)C2)cc1
InChIInChI=1S/C15H21NO3/c1-15(2,3)10-4-6-11(7-5-10)19-12-8-13(14(17)18)16-9-12/h4-7,12-13,16H,8-9H2,1-3H3,(H,17,18)/t12-,13+/m1/s1
InChIKeyLBSLEQPSPZJARJ-OLZOCXBDSA-N
MW263.34 g/mol
LogP2.18
Rot. Bonds3

About (2S,4R)-4-(4-tert-butylphenoxy)pyrrolidine-2-carboxylic acid

(2S,4R)-4-(4-tert-butylphenoxy)pyrrolidine-2-carboxylic acid (PubChem CID 24754776) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is (2S,4R)-4-(4-tert-butylphenoxy)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-(4-tert-butylphenoxy)pyrrolidine-2-carboxylic acid
PubChem CID24754776
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name(2S,4R)-4-(4-tert-butylphenoxy)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)c1ccc(O[C@H]2CN[C@H](C(=O)O)C2)cc1
InChIInChI=1S/C15H21NO3/c1-15(2,3)10-4-6-11(7-5-10)19-12-8-13(14(17)18)16-9-12/h4-7,12-13,16H,8-9H2,1-3H3,(H,17,18)/t12-,13+/m1/s1
InChIKeyLBSLEQPSPZJARJ-OLZOCXBDSA-N
XLogP2.18
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Anisomycin
CID 253602
D-xylo-Pentitol, 1,4,5-trideoxy-1,4-imino-5-(4-methoxyphenyl)-, 3-acetate
CID 2199
Anisomycin, (+)-
CID 31549
[(2S,3R,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate
CID 6604369
Tocris-1290
CID 6604848
(2S,4S)-4-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 10466593
(2S,4S)-4-phenoxypyrrolidine-2-carboxylic Acid
CID 11160066
(4S)-4-[(Naphthalen-2-yl)oxy]-L-proline
CID 12849531
(2S,4S)-4-(2,3-dihydro-1-benzofuran-6-yloxy)pyrrolidine-2-carboxylic acid
CID 54581822
(2S,4S)-4-(3-fluorophenoxy)pyrrolidine-2-carboxylic acid
CID 54587697
(2S,3S,4S)-4-[1-(4-Butoxy-phenyl)-vinyl]-3-carboxymethyl-pyrrolidine-2-carboxylic acid
CID 10545609
2-(4-ethoxyphenyl)-N-[(3S)-2-oxooxolan-3-yl]acetamide
CID 44449543

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(4-tert-butylphenoxy)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-(4-tert-butylphenoxy)pyrrolidine-2-carboxylic acid (CID 24754776) is (2S,4R)-4-(4-tert-butylphenoxy)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-(4-tert-butylphenoxy)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-(4-tert-butylphenoxy)pyrrolidine-2-carboxylic acid is CC(C)(C)c1ccc(O[C@H]2CN[C@H](C(=O)O)C2)cc1.
What is the InChIKey of (2S,4R)-4-(4-tert-butylphenoxy)pyrrolidine-2-carboxylic acid?
The InChIKey is LBSLEQPSPZJARJ-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H21NO3/c1-15(2,3)10-4-6-11(7-5-10)19-12-8-13(14(17)18)16-9-12/h4-7,12-13,16H,8-9H2,1-3H3,(H,17,18)/t12-,13+/m1/s1.
What are the key properties of (2S,4R)-4-(4-tert-butylphenoxy)pyrrolidine-2-carboxylic acid?
(2S,4R)-4-(4-tert-butylphenoxy)pyrrolidine-2-carboxylic acid has a molecular weight of 263.34 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(4-tert-butylphenoxy)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 24754776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).