(2S)-4-[[3-(phenylmethoxymethyl)-1-bicyclo[1.1.1]pentanyl]carbamoyl]piperazine-1,2,3-tricarboxylic acid

C21H25N3O8 — CID 174237325

IUPAC(2S)-4-[[3-(phenylmethoxymethyl)-1-bicyclo[1.1.1]pentanyl]carbamoyl]piperazine-1,2,3-tricarboxylic acid
SMILESO=C(O)C1[C@@H](C(=O)O)N(C(=O)O)CCN1C(=O)NC12CC(COCc3ccccc3)(C1)C2
InChIInChI=1S/C21H25N3O8/c25-16(26)14-15(17(27)28)24(19(30)31)7-6-23(14)18(29)22-21-9-20(10-21,11-21)12-32-8-13-4-2-1-3-5-13/h1-5,14-15H,6-12H2,(H,22,29)(H,25,26)(H,27,28)(H,30,31)/t14?,15-,20?,21?/m0/s1
InChIKeyBFNCOZVFYHKJEO-HUJXDKJHSA-N
MW447.44 g/mol
LogP1.04
Rot. Bonds7

About (2S)-4-[[3-(phenylmethoxymethyl)-1-bicyclo[1.1.1]pentanyl]carbamoyl]piperazine-1,2,3-tricarboxylic acid

(2S)-4-[[3-(phenylmethoxymethyl)-1-bicyclo[1.1.1]pentanyl]carbamoyl]piperazine-1,2,3-tricarboxylic acid (PubChem CID 174237325) has the molecular formula C21H25N3O8 and a molecular weight of 447.44 g/mol. Its IUPAC name is (2S)-4-[[3-(phenylmethoxymethyl)-1-bicyclo[1.1.1]pentanyl]carbamoyl]piperazine-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name(2S)-4-[[3-(phenylmethoxymethyl)-1-bicyclo[1.1.1]pentanyl]carbamoyl]piperazine-1,2,3-tricarboxylic acid
PubChem CID174237325
Molecular FormulaC21H25N3O8
Molecular Weight447.44 g/mol
Exact Mass447.16
IUPAC Name(2S)-4-[[3-(phenylmethoxymethyl)-1-bicyclo[1.1.1]pentanyl]carbamoyl]piperazine-1,2,3-tricarboxylic acid
SMILESO=C(O)C1[C@@H](C(=O)O)N(C(=O)O)CCN1C(=O)NC12CC(COCc3ccccc3)(C1)C2
InChIInChI=1S/C21H25N3O8/c25-16(26)14-15(17(27)28)24(19(30)31)7-6-23(14)18(29)22-21-9-20(10-21,11-21)12-32-8-13-4-2-1-3-5-13/h1-5,14-15H,6-12H2,(H,22,29)(H,25,26)(H,27,28)(H,30,31)/t14?,15-,20?,21?/m0/s1
InChIKeyBFNCOZVFYHKJEO-HUJXDKJHSA-N
XLogP1.04
TPSA156.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 51.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-4-[[3-(phenylmethoxymethyl)-1-bicyclo[1.1.1]pentanyl]carbamoyl]piperazine-1,2,3-tricarboxylic acid with MolForge

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Related Compounds

3-phenylmethoxypyrrolidine-1,2-dicarboxylic acid
CID 175801457
piperazine-1,2,3,4-tetracarboxylic acid
CID 167313718
1-O-benzyl 2-O-methyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 169448826
benzyl (3S)-4-(formamidocarbamoyl)-3-(phenylmethoxymethyl)piperazine-1-carboxylate
CID 140869930
3-[3,5-bis(2-carboxyethyl)-7-(phenylmethoxycarbonylamino)-1-adamantyl]propanoic acid
CID 66695545
(2S,3R)-3-phenyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 102266655
benzyl N-(3-amino-1-bicyclo[1.1.1]pentanyl)carbamate
CID 154728317
(2S,3R)-1-benzyl-3-(phenylmethoxymethyl)azetidine-2-carboxylic acid
CID 126651453
3-methyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 66624873
2-[1-(phenylmethoxymethyl)cyclopropyl]acetic acid
CID 65496133
(2S)-4-hydroxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylic acid
CID 155211250
dibenzyl (2S)-3-hydroxypyrrolidine-1,2-dicarboxylate;hydrochloride
CID 18346184

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[3-(phenylmethoxymethyl)-1-bicyclo[1.1.1]pentanyl]carbamoyl]piperazine-1,2,3-tricarboxylic acid?
The IUPAC name of (2S)-4-[[3-(phenylmethoxymethyl)-1-bicyclo[1.1.1]pentanyl]carbamoyl]piperazine-1,2,3-tricarboxylic acid (CID 174237325) is (2S)-4-[[3-(phenylmethoxymethyl)-1-bicyclo[1.1.1]pentanyl]carbamoyl]piperazine-1,2,3-tricarboxylic acid.
What is the SMILES notation for (2S)-4-[[3-(phenylmethoxymethyl)-1-bicyclo[1.1.1]pentanyl]carbamoyl]piperazine-1,2,3-tricarboxylic acid?
The canonical SMILES for (2S)-4-[[3-(phenylmethoxymethyl)-1-bicyclo[1.1.1]pentanyl]carbamoyl]piperazine-1,2,3-tricarboxylic acid is O=C(O)C1[C@@H](C(=O)O)N(C(=O)O)CCN1C(=O)NC12CC(COCc3ccccc3)(C1)C2.
What is the InChIKey of (2S)-4-[[3-(phenylmethoxymethyl)-1-bicyclo[1.1.1]pentanyl]carbamoyl]piperazine-1,2,3-tricarboxylic acid?
The InChIKey is BFNCOZVFYHKJEO-HUJXDKJHSA-N. The full InChI is InChI=1S/C21H25N3O8/c25-16(26)14-15(17(27)28)24(19(30)31)7-6-23(14)18(29)22-21-9-20(10-21,11-21)12-32-8-13-4-2-1-3-5-13/h1-5,14-15H,6-12H2,(H,22,29)(H,25,26)(H,27,28)(H,30,31)/t14?,15-,20?,21?/m0/s1.
What are the key properties of (2S)-4-[[3-(phenylmethoxymethyl)-1-bicyclo[1.1.1]pentanyl]carbamoyl]piperazine-1,2,3-tricarboxylic acid?
(2S)-4-[[3-(phenylmethoxymethyl)-1-bicyclo[1.1.1]pentanyl]carbamoyl]piperazine-1,2,3-tricarboxylic acid has a molecular weight of 447.44 g/mol, XLogP of 1.04, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[3-(phenylmethoxymethyl)-1-bicyclo[1.1.1]pentanyl]carbamoyl]piperazine-1,2,3-tricarboxylic acid is sourced from PubChem (CID 174237325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).