benzyl (8S)-5-(phenylmethoxyamino)-2-oxa-7-azaspiro[3.5]nonane-8-carboxylate

C22H26N2O4 — CID 144703250

IUPACbenzyl (8S)-5-(phenylmethoxyamino)-2-oxa-7-azaspiro[3.5]nonane-8-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1CC2(COC2)C(NOCc2ccccc2)CN1
InChIInChI=1S/C22H26N2O4/c25-21(27-13-17-7-3-1-4-8-17)19-11-22(15-26-16-22)20(12-23-19)24-28-14-18-9-5-2-6-10-18/h1-10,19-20,23-24H,11-16H2/t19-,20?/m0/s1
InChIKeyRXQWMZVNDOBHAL-XJDOXCRVSA-N
MW382.46 g/mol
LogP2.20
Rot. Bonds7

About benzyl (8S)-5-(phenylmethoxyamino)-2-oxa-7-azaspiro[3.5]nonane-8-carboxylate

benzyl (8S)-5-(phenylmethoxyamino)-2-oxa-7-azaspiro[3.5]nonane-8-carboxylate (PubChem CID 144703250) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is benzyl (8S)-5-(phenylmethoxyamino)-2-oxa-7-azaspiro[3.5]nonane-8-carboxylate.

Molecular Properties

Compound Namebenzyl (8S)-5-(phenylmethoxyamino)-2-oxa-7-azaspiro[3.5]nonane-8-carboxylate
PubChem CID144703250
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Namebenzyl (8S)-5-(phenylmethoxyamino)-2-oxa-7-azaspiro[3.5]nonane-8-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1CC2(COC2)C(NOCc2ccccc2)CN1
InChIInChI=1S/C22H26N2O4/c25-21(27-13-17-7-3-1-4-8-17)19-11-22(15-26-16-22)20(12-23-19)24-28-14-18-9-5-2-6-10-18/h1-10,19-20,23-24H,11-16H2/t19-,20?/m0/s1
InChIKeyRXQWMZVNDOBHAL-XJDOXCRVSA-N
XLogP2.20
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl (5S)-8-(phenylmethoxyamino)-6-azaspiro[2.5]octane-5-carboxylate
CID 139359846
benzyl (2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxylate
CID 70673934
benzyl (2R,5S)-5-(phenylmethoxyamino)piperidine-2-carboxylate;oxalic acid
CID 175022601
ethyl (2S)-5-(phenylmethoxyamino)piperidine-2-carboxylate
CID 134692711
benzyl 4-(hydroxymethyl)pyrrolidine-2-carboxylate
CID 123268049
benzyl (2S,4R)-4-(difluoromethoxy)pyrrolidine-2-carboxylate
CID 169198673
benzyl (2S,4R)-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxylate
CID 163225863
(2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxamide;dihydrochloride
CID 156834463
(2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxylic acid
CID 87217512
benzyl (3S)-morpholine-3-carboxylate;hydrochloride
CID 46839500
benzyl (3R)-morpholine-3-carboxylate;hydrochloride
CID 46839509
bis[(2R,5R)-5-(phenylmethoxyamino)piperidine-2-carbonyl] oxalate
CID 175028202

Frequently Asked Questions

What is the IUPAC name of benzyl (8S)-5-(phenylmethoxyamino)-2-oxa-7-azaspiro[3.5]nonane-8-carboxylate?
The IUPAC name of benzyl (8S)-5-(phenylmethoxyamino)-2-oxa-7-azaspiro[3.5]nonane-8-carboxylate (CID 144703250) is benzyl (8S)-5-(phenylmethoxyamino)-2-oxa-7-azaspiro[3.5]nonane-8-carboxylate.
What is the SMILES notation for benzyl (8S)-5-(phenylmethoxyamino)-2-oxa-7-azaspiro[3.5]nonane-8-carboxylate?
The canonical SMILES for benzyl (8S)-5-(phenylmethoxyamino)-2-oxa-7-azaspiro[3.5]nonane-8-carboxylate is O=C(OCc1ccccc1)[C@@H]1CC2(COC2)C(NOCc2ccccc2)CN1.
What is the InChIKey of benzyl (8S)-5-(phenylmethoxyamino)-2-oxa-7-azaspiro[3.5]nonane-8-carboxylate?
The InChIKey is RXQWMZVNDOBHAL-XJDOXCRVSA-N. The full InChI is InChI=1S/C22H26N2O4/c25-21(27-13-17-7-3-1-4-8-17)19-11-22(15-26-16-22)20(12-23-19)24-28-14-18-9-5-2-6-10-18/h1-10,19-20,23-24H,11-16H2/t19-,20?/m0/s1.
What are the key properties of benzyl (8S)-5-(phenylmethoxyamino)-2-oxa-7-azaspiro[3.5]nonane-8-carboxylate?
benzyl (8S)-5-(phenylmethoxyamino)-2-oxa-7-azaspiro[3.5]nonane-8-carboxylate has a molecular weight of 382.46 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (8S)-5-(phenylmethoxyamino)-2-oxa-7-azaspiro[3.5]nonane-8-carboxylate is sourced from PubChem (CID 144703250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).