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(2R)-1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]pyrrolidine-2-carboxylic acid

C25H28N2O5 — CID 165460791

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(2R)-1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C(=O)N1CCC[C@@H]1C(=O)O
InChIInChI=1S/C25H28N2O5/c1-15(23(28)27-13-7-12-22(27)24(29)30)16(2)26-25(31)32-14-21-19-10-5-3-8-17(19)18-9-4-6-11-20(18)21/h3-6,8-11,15-16,21-22H,7,12-14H2,1-2H3,(H,26,31)(H,29,30)/t15?,16?,22-/m1/s1
InChIKeySEWLSXQNBZWUNB-WTOQYCPUSA-N
MW436.51 g/mol
LogP3.63
Rot. Bonds6

About (2R)-1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]pyrrolidine-2-carboxylic acid

(2R)-1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 165460791) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is (2R)-1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]pyrrolidine-2-carboxylic acid
PubChem CID165460791
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Name(2R)-1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C(=O)N1CCC[C@@H]1C(=O)O
InChIInChI=1S/C25H28N2O5/c1-15(23(28)27-13-7-12-22(27)24(29)30)16(2)26-25(31)32-14-21-19-10-5-3-8-17(19)18-9-4-6-11-20(18)21/h3-6,8-11,15-16,21-22H,7,12-14H2,1-2H3,(H,26,31)(H,29,30)/t15?,16?,22-/m1/s1
InChIKeySEWLSXQNBZWUNB-WTOQYCPUSA-N
XLogP3.63
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]pyrrolidine-2-carboxylic acid (CID 165460791) is (2R)-1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]pyrrolidine-2-carboxylic acid is CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C(=O)N1CCC[C@@H]1C(=O)O.
What is the InChIKey of (2R)-1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is SEWLSXQNBZWUNB-WTOQYCPUSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-15(23(28)27-13-7-12-22(27)24(29)30)16(2)26-25(31)32-14-21-19-10-5-3-8-17(19)18-9-4-6-11-20(18)21/h3-6,8-11,15-16,21-22H,7,12-14H2,1-2H3,(H,26,31)(H,29,30)/t15?,16?,22-/m1/s1.
What are the key properties of (2R)-1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 436.51 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 165460791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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