benzyl (5S)-8-(phenylmethoxyamino)-6-azaspiro[2.5]octane-5-carboxylate

C22H26N2O3 — CID 139359846

IUPACbenzyl (5S)-8-(phenylmethoxyamino)-6-azaspiro[2.5]octane-5-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1CC2(CC2)C(NOCc2ccccc2)CN1
InChIInChI=1S/C22H26N2O3/c25-21(26-15-17-7-3-1-4-8-17)19-13-22(11-12-22)20(14-23-19)24-27-16-18-9-5-2-6-10-18/h1-10,19-20,23-24H,11-16H2/t19-,20?/m0/s1
InChIKeyPUJAMFCAXCENSX-XJDOXCRVSA-N
MW366.46 g/mol
LogP2.96
Rot. Bonds7

About benzyl (5S)-8-(phenylmethoxyamino)-6-azaspiro[2.5]octane-5-carboxylate

benzyl (5S)-8-(phenylmethoxyamino)-6-azaspiro[2.5]octane-5-carboxylate (PubChem CID 139359846) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is benzyl (5S)-8-(phenylmethoxyamino)-6-azaspiro[2.5]octane-5-carboxylate.

Molecular Properties

Compound Namebenzyl (5S)-8-(phenylmethoxyamino)-6-azaspiro[2.5]octane-5-carboxylate
PubChem CID139359846
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Namebenzyl (5S)-8-(phenylmethoxyamino)-6-azaspiro[2.5]octane-5-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1CC2(CC2)C(NOCc2ccccc2)CN1
InChIInChI=1S/C22H26N2O3/c25-21(26-15-17-7-3-1-4-8-17)19-13-22(11-12-22)20(14-23-19)24-27-16-18-9-5-2-6-10-18/h1-10,19-20,23-24H,11-16H2/t19-,20?/m0/s1
InChIKeyPUJAMFCAXCENSX-XJDOXCRVSA-N
XLogP2.96
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl (8S)-5-(phenylmethoxyamino)-2-oxa-7-azaspiro[3.5]nonane-8-carboxylate
CID 144703250
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-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxylate
CID 163225863
benzyl (2S,4R)-4-(difluoromethoxy)pyrrolidine-2-carboxylate
CID 169198673
(2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxamide;dihydrochloride
CID 156834463
(2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxylic acid
CID 87217512
bis[(2R,5R)-5-(phenylmethoxyamino)piperidine-2-carbonyl] oxalate
CID 175028202
benzyl 6-azaspiro[2.5]octane-2-carboxylate
CID 163299046
benzyl 4-hydroxy-1-methylpyrrolidine-2-carboxylate;benzyl 4-hydroxypyrrolidine-2-carboxylate;methane
CID 158466809

Frequently Asked Questions

What is the IUPAC name of benzyl (5S)-8-(phenylmethoxyamino)-6-azaspiro[2.5]octane-5-carboxylate?
The IUPAC name of benzyl (5S)-8-(phenylmethoxyamino)-6-azaspiro[2.5]octane-5-carboxylate (CID 139359846) is benzyl (5S)-8-(phenylmethoxyamino)-6-azaspiro[2.5]octane-5-carboxylate.
What is the SMILES notation for benzyl (5S)-8-(phenylmethoxyamino)-6-azaspiro[2.5]octane-5-carboxylate?
The canonical SMILES for benzyl (5S)-8-(phenylmethoxyamino)-6-azaspiro[2.5]octane-5-carboxylate is O=C(OCc1ccccc1)[C@@H]1CC2(CC2)C(NOCc2ccccc2)CN1.
What is the InChIKey of benzyl (5S)-8-(phenylmethoxyamino)-6-azaspiro[2.5]octane-5-carboxylate?
The InChIKey is PUJAMFCAXCENSX-XJDOXCRVSA-N. The full InChI is InChI=1S/C22H26N2O3/c25-21(26-15-17-7-3-1-4-8-17)19-13-22(11-12-22)20(14-23-19)24-27-16-18-9-5-2-6-10-18/h1-10,19-20,23-24H,11-16H2/t19-,20?/m0/s1.
What are the key properties of benzyl (5S)-8-(phenylmethoxyamino)-6-azaspiro[2.5]octane-5-carboxylate?
benzyl (5S)-8-(phenylmethoxyamino)-6-azaspiro[2.5]octane-5-carboxylate has a molecular weight of 366.46 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (5S)-8-(phenylmethoxyamino)-6-azaspiro[2.5]octane-5-carboxylate is sourced from PubChem (CID 139359846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).