(2S,3R)-3-benzyl-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carboxylic acid

C27H25NO4 — CID 70065892

IUPAC(2S,3R)-3-benzyl-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H](Cc2ccccc2)CCN1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H25NO4/c29-26(30)25-19(16-18-8-2-1-3-9-18)14-15-28(25)27(31)32-17-24-22-12-6-4-10-20(22)21-11-5-7-13-23(21)24/h1-13,19,24-25H,14-17H2,(H,29,30)/t19-,25-/m0/s1
InChIKeyZCMNJQVWABZWSI-DFBJGRDBSA-N
MW427.50 g/mol
LogP4.95
Rot. Bonds5

About (2S,3R)-3-benzyl-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carboxylic acid

(2S,3R)-3-benzyl-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 70065892) has the molecular formula C27H25NO4 and a molecular weight of 427.50 g/mol. Its IUPAC name is (2S,3R)-3-benzyl-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-3-benzyl-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carboxylic acid
PubChem CID70065892
Molecular FormulaC27H25NO4
Molecular Weight427.50 g/mol
Exact Mass427.18
IUPAC Name(2S,3R)-3-benzyl-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H](Cc2ccccc2)CCN1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H25NO4/c29-26(30)25-19(16-18-8-2-1-3-9-18)14-15-28(25)27(31)32-17-24-22-12-6-4-10-20(22)21-11-5-7-13-23(21)24/h1-13,19,24-25H,14-17H2,(H,29,30)/t19-,25-/m0/s1
InChIKeyZCMNJQVWABZWSI-DFBJGRDBSA-N
XLogP4.95
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-3-(2-ethoxy-2-oxoethyl)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carboxylic acid
CID 71479659
(2S,3S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-3-fluoropyrrolidine-2-carboxylic acid
CID 171558951
(2S,3R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-3-phenylmethoxypiperidine-2-carboxylic acid
CID 15521347
(2S,3S)-3-cyclopentyloxy-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carboxylic acid
CID 155290191
2-(aminomethyl)-1-(9H-fluoren-9-ylmethoxycarbonyl)piperidine-4-carboxylic acid
CID 167719994
(2R,3S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydroxypyrrolidine-2-carboxylic acid
CID 154853066
9H-fluoren-9-ylmethyl 4-benzylpiperidine-1-carboxylate
CID 102221470
2-amino-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-3-carboxylic acid
CID 141413081
1-O-(9H-fluoren-9-ylmethyl) 2-O-prop-2-enyl 3-hydroxypyrrolidine-1,2-dicarboxylate
CID 69050064
(2R,3R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-2-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 171338123
(1S,4R,5S,7R)-4-benzyl-3-(9H-fluoren-9-ylmethoxycarbonyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid
CID 10344692
(2R)-1-(9H-fluoren-9-ylmethoxycarbonyl)azepane-2-carboxylic acid
CID 96567444

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-benzyl-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-3-benzyl-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carboxylic acid (CID 70065892) is (2S,3R)-3-benzyl-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-3-benzyl-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-3-benzyl-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1[C@H](Cc2ccccc2)CCN1C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2S,3R)-3-benzyl-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is ZCMNJQVWABZWSI-DFBJGRDBSA-N. The full InChI is InChI=1S/C27H25NO4/c29-26(30)25-19(16-18-8-2-1-3-9-18)14-15-28(25)27(31)32-17-24-22-12-6-4-10-20(22)21-11-5-7-13-23(21)24/h1-13,19,24-25H,14-17H2,(H,29,30)/t19-,25-/m0/s1.
What are the key properties of (2S,3R)-3-benzyl-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carboxylic acid?
(2S,3R)-3-benzyl-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 427.50 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-benzyl-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70065892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).