(1S,5S,7R)-3-N-hydroxy-7-N-[(4-phenylphenyl)methyl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-3,7-dicarboxamide

C20H21N3O5 — CID 11987860

IUPAC(1S,5S,7R)-3-N-hydroxy-7-N-[(4-phenylphenyl)methyl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-3,7-dicarboxamide
SMILESO=C(NCc1ccc(-c2ccccc2)cc1)[C@@H]1O[C@H]2CN(C(=O)NO)C[C@@H]1O2
InChIInChI=1S/C20H21N3O5/c24-19(18-16-11-23(20(25)22-26)12-17(27-16)28-18)21-10-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-9,16-18,26H,10-12H2,(H,21,24)(H,22,25)/t16-,17-,18+/m0/s1
InChIKeyPPLDARNGJSQINK-OKZBNKHCSA-N
MW383.40 g/mol
LogP1.49
Rot. Bonds4

About (1S,5S,7R)-3-N-hydroxy-7-N-[(4-phenylphenyl)methyl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-3,7-dicarboxamide

(1S,5S,7R)-3-N-hydroxy-7-N-[(4-phenylphenyl)methyl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-3,7-dicarboxamide (PubChem CID 11987860) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is (1S,5S,7R)-3-N-hydroxy-7-N-[(4-phenylphenyl)methyl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-3,7-dicarboxamide.

Molecular Properties

Compound Name(1S,5S,7R)-3-N-hydroxy-7-N-[(4-phenylphenyl)methyl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-3,7-dicarboxamide
PubChem CID11987860
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name(1S,5S,7R)-3-N-hydroxy-7-N-[(4-phenylphenyl)methyl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-3,7-dicarboxamide
SMILESO=C(NCc1ccc(-c2ccccc2)cc1)[C@@H]1O[C@H]2CN(C(=O)NO)C[C@@H]1O2
InChIInChI=1S/C20H21N3O5/c24-19(18-16-11-23(20(25)22-26)12-17(27-16)28-18)21-10-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-9,16-18,26H,10-12H2,(H,21,24)(H,22,25)/t16-,17-,18+/m0/s1
InChIKeyPPLDARNGJSQINK-OKZBNKHCSA-N
XLogP1.49
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-N-prop-2-ynyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
CID 46229122
(1R,5S,7R)-2-oxo-3-[(4-phenylphenyl)methyl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid
CID 25263498
(1R,4S,5R,7R)-3,4-dibenzyl-N-butyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
CID 46229123
(1R,4S,5R,7R)-3,4-dibenzyl-N-cyclohexyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
CID 46229169
(1R,5R,6R)-3-benzyl-N-[(1S)-2-hydroxy-1-methyl-ethyl]-4-oxo-7,8-dioxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 46229320
(1R,5S,7R)-N-hydroxy-2-oxo-3-[(4-phenylphenyl)methyl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
CID 25263500
(1S,5S,7R)-N-hydroxy-3-[(4-phenylphenyl)methyl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
CID 25263501
(1R,5S,7R)-3-benzyl-N-hydroxy-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
CID 25263502
(1R,5R,7R)-3-benzyl-N-methyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
CID 10016280
(1R,5R,6R)-3-benzyl-N-[(1R)-2-hydroxy-1-phenyl-ethyl]-4-oxo-7,8-dioxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 46228966
(1R,5R,6R)-3-benzyl-N-[(1S)-1-benzyl-2-hydroxy-ethyl]-4-oxo-7,8-dioxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 46228967
(1R,5R,6R)-3-benzyl-N-[(1R)-1-benzyl-2-hydroxy-ethyl]-4-oxo-7,8-dioxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 46228968

Frequently Asked Questions

What is the IUPAC name of (1S,5S,7R)-3-N-hydroxy-7-N-[(4-phenylphenyl)methyl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-3,7-dicarboxamide?
The IUPAC name of (1S,5S,7R)-3-N-hydroxy-7-N-[(4-phenylphenyl)methyl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-3,7-dicarboxamide (CID 11987860) is (1S,5S,7R)-3-N-hydroxy-7-N-[(4-phenylphenyl)methyl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-3,7-dicarboxamide.
What is the SMILES notation for (1S,5S,7R)-3-N-hydroxy-7-N-[(4-phenylphenyl)methyl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-3,7-dicarboxamide?
The canonical SMILES for (1S,5S,7R)-3-N-hydroxy-7-N-[(4-phenylphenyl)methyl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-3,7-dicarboxamide is O=C(NCc1ccc(-c2ccccc2)cc1)[C@@H]1O[C@H]2CN(C(=O)NO)C[C@@H]1O2.
What is the InChIKey of (1S,5S,7R)-3-N-hydroxy-7-N-[(4-phenylphenyl)methyl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-3,7-dicarboxamide?
The InChIKey is PPLDARNGJSQINK-OKZBNKHCSA-N. The full InChI is InChI=1S/C20H21N3O5/c24-19(18-16-11-23(20(25)22-26)12-17(27-16)28-18)21-10-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-9,16-18,26H,10-12H2,(H,21,24)(H,22,25)/t16-,17-,18+/m0/s1.
What are the key properties of (1S,5S,7R)-3-N-hydroxy-7-N-[(4-phenylphenyl)methyl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-3,7-dicarboxamide?
(1S,5S,7R)-3-N-hydroxy-7-N-[(4-phenylphenyl)methyl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-3,7-dicarboxamide has a molecular weight of 383.40 g/mol, XLogP of 1.49, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7R)-3-N-hydroxy-7-N-[(4-phenylphenyl)methyl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-3,7-dicarboxamide is sourced from PubChem (CID 11987860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).