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

C28H27NO5 — CID 15521347

IUPAC(2S,3R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-3-phenylmethoxypiperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H](OCc2ccccc2)CCCN1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H27NO5/c30-27(31)26-25(33-17-19-9-2-1-3-10-19)15-8-16-29(26)28(32)34-18-24-22-13-6-4-11-20(22)21-12-5-7-14-23(21)24/h1-7,9-14,24-26H,8,15-18H2,(H,30,31)/t25-,26+/m1/s1
InChIKeyUWLDXGZHEAEACJ-FTJBHMTQSA-N
MW457.53 g/mol
LogP5.07
Rot. Bonds6

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

(2S,3R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-3-phenylmethoxypiperidine-2-carboxylic acid (PubChem CID 15521347) has the molecular formula C28H27NO5 and a molecular weight of 457.53 g/mol. Its IUPAC name is (2S,3R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-3-phenylmethoxypiperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-3-phenylmethoxypiperidine-2-carboxylic acid
PubChem CID15521347
Molecular FormulaC28H27NO5
Molecular Weight457.53 g/mol
Exact Mass457.19
IUPAC Name(2S,3R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-3-phenylmethoxypiperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H](OCc2ccccc2)CCCN1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H27NO5/c30-27(31)26-25(33-17-19-9-2-1-3-10-19)15-8-16-29(26)28(32)34-18-24-22-13-6-4-11-20(22)21-12-5-7-14-23(21)24/h1-7,9-14,24-26H,8,15-18H2,(H,30,31)/t25-,26+/m1/s1
InChIKeyUWLDXGZHEAEACJ-FTJBHMTQSA-N
XLogP5.07
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-3-cyclopentyloxy-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carboxylic acid
CID 155290191
(2S,3R)-3-benzyl-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carboxylic acid
CID 70065892
(2S,3S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-3-fluoropyrrolidine-2-carboxylic acid
CID 171558951
9H-fluoren-9-ylmethyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate
CID 10872065
3-phenylmethoxypyrrolidine-1,2-dicarboxylic acid
CID 175801457
4-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]oxymethyl]benzoic acid
CID 10254180
(2S)-1-[(2R)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 96531841
3-methyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 66624873
(2R)-1-(9H-fluoren-9-ylmethoxycarbonyl)azepane-2-carboxylic acid
CID 96567444
(2S,3S)-2-cyclopropyl-1-(9H-fluoren-9-ylmethoxycarbonyl)piperidine-3-carboxylic acid
CID 178190927
benzyl (2R,3R)-2-methoxy-3-phenylmethoxypiperidine-1-carboxylate
CID 10498412
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylmethoxypyrrolidine-2-carboxylic acid
CID 22840073

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-3-phenylmethoxypiperidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-3-phenylmethoxypiperidine-2-carboxylic acid (CID 15521347) is (2S,3R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-3-phenylmethoxypiperidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-3-phenylmethoxypiperidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-3-phenylmethoxypiperidine-2-carboxylic acid is O=C(O)[C@@H]1[C@H](OCc2ccccc2)CCCN1C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2S,3R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-3-phenylmethoxypiperidine-2-carboxylic acid?
The InChIKey is UWLDXGZHEAEACJ-FTJBHMTQSA-N. The full InChI is InChI=1S/C28H27NO5/c30-27(31)26-25(33-17-19-9-2-1-3-10-19)15-8-16-29(26)28(32)34-18-24-22-13-6-4-11-20(22)21-12-5-7-14-23(21)24/h1-7,9-14,24-26H,8,15-18H2,(H,30,31)/t25-,26+/m1/s1.
What are the key properties of (2S,3R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-3-phenylmethoxypiperidine-2-carboxylic acid?
(2S,3R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-3-phenylmethoxypiperidine-2-carboxylic acid has a molecular weight of 457.53 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-3-phenylmethoxypiperidine-2-carboxylic acid is sourced from PubChem (CID 15521347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).