(2S,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenoxypyrrolidine-2-carboxylic acid

C26H23NO5 — CID 45356726

IUPAC(2S,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenoxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](Oc2ccccc2)CN1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H23NO5/c28-25(29)24-14-18(32-17-8-2-1-3-9-17)15-27(24)26(30)31-16-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-13,18,23-24H,14-16H2,(H,28,29)/t18-,24-/m0/s1
InChIKeyDGFDLAYDYAXDTJ-UUOWRZLLSA-N
MW429.47 g/mol
LogP4.54
Rot. Bonds5

About (2S,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenoxypyrrolidine-2-carboxylic acid

(2S,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenoxypyrrolidine-2-carboxylic acid (PubChem CID 45356726) has the molecular formula C26H23NO5 and a molecular weight of 429.47 g/mol. Its IUPAC name is (2S,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenoxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenoxypyrrolidine-2-carboxylic acid
PubChem CID45356726
Molecular FormulaC26H23NO5
Molecular Weight429.47 g/mol
Exact Mass429.16
IUPAC Name(2S,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenoxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](Oc2ccccc2)CN1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H23NO5/c28-25(29)24-14-18(32-17-8-2-1-3-9-17)15-27(24)26(30)31-16-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-13,18,23-24H,14-16H2,(H,28,29)/t18-,24-/m0/s1
InChIKeyDGFDLAYDYAXDTJ-UUOWRZLLSA-N
XLogP4.54
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenoxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenoxypyrrolidine-2-carboxylic acid (CID 45356726) is (2S,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenoxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenoxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenoxypyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@H](Oc2ccccc2)CN1C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2S,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenoxypyrrolidine-2-carboxylic acid?
The InChIKey is DGFDLAYDYAXDTJ-UUOWRZLLSA-N. The full InChI is InChI=1S/C26H23NO5/c28-25(29)24-14-18(32-17-8-2-1-3-9-17)15-27(24)26(30)31-16-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-13,18,23-24H,14-16H2,(H,28,29)/t18-,24-/m0/s1.
What are the key properties of (2S,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenoxypyrrolidine-2-carboxylic acid?
(2S,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenoxypyrrolidine-2-carboxylic acid has a molecular weight of 429.47 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenoxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 45356726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).