(2S,4S)-4-[3-(diethylamino)phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C20H30N2O5 — CID 56831425

IUPAC(2S,4S)-4-[3-(diethylamino)phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCCN(CC)c1cccc(O[C@H]2C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C20H30N2O5/c1-6-21(7-2)14-9-8-10-15(11-14)26-16-12-17(18(23)24)22(13-16)19(25)27-20(3,4)5/h8-11,16-17H,6-7,12-13H2,1-5H3,(H,23,24)/t16-,17-/m0/s1
InChIKeyQYJBRFJEESJRQG-IRXDYDNUSA-N
MW378.47 g/mol
LogP3.37
Rot. Bonds6

About (2S,4S)-4-[3-(diethylamino)phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-[3-(diethylamino)phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 56831425) has the molecular formula C20H30N2O5 and a molecular weight of 378.47 g/mol. Its IUPAC name is (2S,4S)-4-[3-(diethylamino)phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-[3-(diethylamino)phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID56831425
Molecular FormulaC20H30N2O5
Molecular Weight378.47 g/mol
Exact Mass378.22
IUPAC Name(2S,4S)-4-[3-(diethylamino)phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCCN(CC)c1cccc(O[C@H]2C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C20H30N2O5/c1-6-21(7-2)14-9-8-10-15(11-14)26-16-12-17(18(23)24)22(13-16)19(25)27-20(3,4)5/h8-11,16-17H,6-7,12-13H2,1-5H3,(H,23,24)/t16-,17-/m0/s1
InChIKeyQYJBRFJEESJRQG-IRXDYDNUSA-N
XLogP3.37
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[3-(diethylamino)phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-[3-(diethylamino)phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 56831425) is (2S,4S)-4-[3-(diethylamino)phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-[3-(diethylamino)phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-[3-(diethylamino)phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CCN(CC)c1cccc(O[C@H]2C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C2)c1.
What is the InChIKey of (2S,4S)-4-[3-(diethylamino)phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is QYJBRFJEESJRQG-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H30N2O5/c1-6-21(7-2)14-9-8-10-15(11-14)26-16-12-17(18(23)24)22(13-16)19(25)27-20(3,4)5/h8-11,16-17H,6-7,12-13H2,1-5H3,(H,23,24)/t16-,17-/m0/s1.
What are the key properties of (2S,4S)-4-[3-(diethylamino)phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-[3-(diethylamino)phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 378.47 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[3-(diethylamino)phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 56831425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).