(2R)-2-(6-phenylmethoxy-3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperazine-1,4-dicarboxylic acid

C20H25N3O7 — CID 66582527

IUPAC(2R)-2-(6-phenylmethoxy-3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperazine-1,4-dicarboxylic acid
SMILESO=C(O)N1CCN(C(=O)O)[C@@H](C(=O)N2C3COCC2C(OCc2ccccc2)C3)C1
InChIInChI=1S/C20H25N3O7/c24-18(15-9-21(19(25)26)6-7-22(15)20(27)28)23-14-8-17(16(23)12-29-11-14)30-10-13-4-2-1-3-5-13/h1-5,14-17H,6-12H2,(H,25,26)(H,27,28)/t14?,15-,16?,17?/m1/s1
InChIKeyZNYHIDOYQNAHLA-ZKDDFBJFSA-N
MW419.43 g/mol
LogP0.91
Rot. Bonds4

About (2R)-2-(6-phenylmethoxy-3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperazine-1,4-dicarboxylic acid

(2R)-2-(6-phenylmethoxy-3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperazine-1,4-dicarboxylic acid (PubChem CID 66582527) has the molecular formula C20H25N3O7 and a molecular weight of 419.43 g/mol. Its IUPAC name is (2R)-2-(6-phenylmethoxy-3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperazine-1,4-dicarboxylic acid.

Molecular Properties

Compound Name(2R)-2-(6-phenylmethoxy-3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperazine-1,4-dicarboxylic acid
PubChem CID66582527
Molecular FormulaC20H25N3O7
Molecular Weight419.43 g/mol
Exact Mass419.17
IUPAC Name(2R)-2-(6-phenylmethoxy-3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperazine-1,4-dicarboxylic acid
SMILESO=C(O)N1CCN(C(=O)O)[C@@H](C(=O)N2C3COCC2C(OCc2ccccc2)C3)C1
InChIInChI=1S/C20H25N3O7/c24-18(15-9-21(19(25)26)6-7-22(15)20(27)28)23-14-8-17(16(23)12-29-11-14)30-10-13-4-2-1-3-5-13/h1-5,14-17H,6-12H2,(H,25,26)(H,27,28)/t14?,15-,16?,17?/m1/s1
InChIKeyZNYHIDOYQNAHLA-ZKDDFBJFSA-N
XLogP0.91
TPSA119.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-2-(6-phenylmethoxy-3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperazine-1,4-dicarboxylic acid with MolForge

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Related Compounds

4-methoxy-3-phenylmethoxypiperidine-1-carboxylic acid
CID 141023299
3-phenylmethoxypyrrolidine-1,2-dicarboxylic acid
CID 175801457
4-[(3R,4S)-4-hydroxyoxolan-3-yl]-N-[(3-phenylmethoxycyclobutyl)methyl]piperazine-1-carboxamide
CID 166285101
benzyl (1R,5S)-7-amino-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 135396085
4-benzylpiperazine-1,3-dicarboxylic acid
CID 142773332
benzyl 3-hydroxy-8-oxa-10-azabicyclo[4.3.1]decane-10-carboxylate
CID 171937034
benzyl 7-carbamoyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171936378
benzyl 7-(2-fluorobenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950958
benzyl 7-propyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171951286
(3R,4R)-3-iodo-4-phenylmethoxyoxolane
CID 165354577
benzyl 2-benzyl-4-(oxetan-3-yl)piperazine-1-carboxylate
CID 170567015
4-[2-(phenylmethoxycarbonylamino)ethyl]piperazine-1,3-dicarboxylic acid
CID 170157322

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(6-phenylmethoxy-3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperazine-1,4-dicarboxylic acid?
The IUPAC name of (2R)-2-(6-phenylmethoxy-3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperazine-1,4-dicarboxylic acid (CID 66582527) is (2R)-2-(6-phenylmethoxy-3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperazine-1,4-dicarboxylic acid.
What is the SMILES notation for (2R)-2-(6-phenylmethoxy-3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperazine-1,4-dicarboxylic acid?
The canonical SMILES for (2R)-2-(6-phenylmethoxy-3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperazine-1,4-dicarboxylic acid is O=C(O)N1CCN(C(=O)O)[C@@H](C(=O)N2C3COCC2C(OCc2ccccc2)C3)C1.
What is the InChIKey of (2R)-2-(6-phenylmethoxy-3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperazine-1,4-dicarboxylic acid?
The InChIKey is ZNYHIDOYQNAHLA-ZKDDFBJFSA-N. The full InChI is InChI=1S/C20H25N3O7/c24-18(15-9-21(19(25)26)6-7-22(15)20(27)28)23-14-8-17(16(23)12-29-11-14)30-10-13-4-2-1-3-5-13/h1-5,14-17H,6-12H2,(H,25,26)(H,27,28)/t14?,15-,16?,17?/m1/s1.
What are the key properties of (2R)-2-(6-phenylmethoxy-3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperazine-1,4-dicarboxylic acid?
(2R)-2-(6-phenylmethoxy-3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperazine-1,4-dicarboxylic acid has a molecular weight of 419.43 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(6-phenylmethoxy-3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperazine-1,4-dicarboxylic acid is sourced from PubChem (CID 66582527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).