(2S,4S)-4-[3-[[3-(dimethylamino)-3-phenylcyclobutyl]-methylamino]-5-fluorophenoxy]pyrrolidine-1,2-dicarboxylic acid

C25H30FN3O5 — CID 154928043

IUPAC(2S,4S)-4-[3-[[3-(dimethylamino)-3-phenylcyclobutyl]-methylamino]-5-fluorophenoxy]pyrrolidine-1,2-dicarboxylic acid
SMILESCN(c1cc(F)cc(O[C@H]2C[C@@H](C(=O)O)N(C(=O)O)C2)c1)C1CC(c2ccccc2)(N(C)C)C1
InChIInChI=1S/C25H30FN3O5/c1-27(2)25(16-7-5-4-6-8-16)13-19(14-25)28(3)18-9-17(26)10-20(11-18)34-21-12-22(23(30)31)29(15-21)24(32)33/h4-11,19,21-22H,12-15H2,1-3H3,(H,30,31)(H,32,33)/t19?,21-,22-,25?/m0/s1
InChIKeyVRWVOBHQIXXLRQ-QTLFRZFCSA-N
MW471.53 g/mol
LogP3.47
Rot. Bonds7

About (2S,4S)-4-[3-[[3-(dimethylamino)-3-phenylcyclobutyl]-methylamino]-5-fluorophenoxy]pyrrolidine-1,2-dicarboxylic acid

(2S,4S)-4-[3-[[3-(dimethylamino)-3-phenylcyclobutyl]-methylamino]-5-fluorophenoxy]pyrrolidine-1,2-dicarboxylic acid (PubChem CID 154928043) has the molecular formula C25H30FN3O5 and a molecular weight of 471.53 g/mol. Its IUPAC name is (2S,4S)-4-[3-[[3-(dimethylamino)-3-phenylcyclobutyl]-methylamino]-5-fluorophenoxy]pyrrolidine-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-[3-[[3-(dimethylamino)-3-phenylcyclobutyl]-methylamino]-5-fluorophenoxy]pyrrolidine-1,2-dicarboxylic acid
PubChem CID154928043
Molecular FormulaC25H30FN3O5
Molecular Weight471.53 g/mol
Exact Mass471.22
IUPAC Name(2S,4S)-4-[3-[[3-(dimethylamino)-3-phenylcyclobutyl]-methylamino]-5-fluorophenoxy]pyrrolidine-1,2-dicarboxylic acid
SMILESCN(c1cc(F)cc(O[C@H]2C[C@@H](C(=O)O)N(C(=O)O)C2)c1)C1CC(c2ccccc2)(N(C)C)C1
InChIInChI=1S/C25H30FN3O5/c1-27(2)25(16-7-5-4-6-8-16)13-19(14-25)28(3)18-9-17(26)10-20(11-18)34-21-12-22(23(30)31)29(15-21)24(32)33/h4-11,19,21-22H,12-15H2,1-3H3,(H,30,31)(H,32,33)/t19?,21-,22-,25?/m0/s1
InChIKeyVRWVOBHQIXXLRQ-QTLFRZFCSA-N
XLogP3.47
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.53
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[3-[[3-(dimethylamino)-3-phenylcyclobutyl]-methylamino]-5-fluorophenoxy]pyrrolidine-1,2-dicarboxylic acid?
The IUPAC name of (2S,4S)-4-[3-[[3-(dimethylamino)-3-phenylcyclobutyl]-methylamino]-5-fluorophenoxy]pyrrolidine-1,2-dicarboxylic acid (CID 154928043) is (2S,4S)-4-[3-[[3-(dimethylamino)-3-phenylcyclobutyl]-methylamino]-5-fluorophenoxy]pyrrolidine-1,2-dicarboxylic acid.
What is the SMILES notation for (2S,4S)-4-[3-[[3-(dimethylamino)-3-phenylcyclobutyl]-methylamino]-5-fluorophenoxy]pyrrolidine-1,2-dicarboxylic acid?
The canonical SMILES for (2S,4S)-4-[3-[[3-(dimethylamino)-3-phenylcyclobutyl]-methylamino]-5-fluorophenoxy]pyrrolidine-1,2-dicarboxylic acid is CN(c1cc(F)cc(O[C@H]2C[C@@H](C(=O)O)N(C(=O)O)C2)c1)C1CC(c2ccccc2)(N(C)C)C1.
What is the InChIKey of (2S,4S)-4-[3-[[3-(dimethylamino)-3-phenylcyclobutyl]-methylamino]-5-fluorophenoxy]pyrrolidine-1,2-dicarboxylic acid?
The InChIKey is VRWVOBHQIXXLRQ-QTLFRZFCSA-N. The full InChI is InChI=1S/C25H30FN3O5/c1-27(2)25(16-7-5-4-6-8-16)13-19(14-25)28(3)18-9-17(26)10-20(11-18)34-21-12-22(23(30)31)29(15-21)24(32)33/h4-11,19,21-22H,12-15H2,1-3H3,(H,30,31)(H,32,33)/t19?,21-,22-,25?/m0/s1.
What are the key properties of (2S,4S)-4-[3-[[3-(dimethylamino)-3-phenylcyclobutyl]-methylamino]-5-fluorophenoxy]pyrrolidine-1,2-dicarboxylic acid?
(2S,4S)-4-[3-[[3-(dimethylamino)-3-phenylcyclobutyl]-methylamino]-5-fluorophenoxy]pyrrolidine-1,2-dicarboxylic acid has a molecular weight of 471.53 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[3-[[3-(dimethylamino)-3-phenylcyclobutyl]-methylamino]-5-fluorophenoxy]pyrrolidine-1,2-dicarboxylic acid is sourced from PubChem (CID 154928043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).