benzyl (3R)-3-[(2R)-2-(bicyclo[2.2.2]octane-1-carbonylamino)-3-methoxy-3-oxopropoxy]piperidine-1-carboxylate

C26H36N2O6 — CID 174337106

IUPACbenzyl (3R)-3-[(2R)-2-(bicyclo[2.2.2]octane-1-carbonylamino)-3-methoxy-3-oxopropoxy]piperidine-1-carboxylate
SMILESCOC(=O)[C@@H](CO[C@@H]1CCCN(C(=O)OCc2ccccc2)C1)NC(=O)C12CCC(CC1)CC2
InChIInChI=1S/C26H36N2O6/c1-32-23(29)22(27-24(30)26-12-9-19(10-13-26)11-14-26)18-33-21-8-5-15-28(16-21)25(31)34-17-20-6-3-2-4-7-20/h2-4,6-7,19,21-22H,5,8-18H2,1H3,(H,27,30)/t19?,21-,22-,26?/m1/s1
InChIKeyANHFAGJYZHGLGO-QRFFXBAXSA-N
MW472.58 g/mol
LogP3.43
Rot. Bonds8

About benzyl (3R)-3-[(2R)-2-(bicyclo[2.2.2]octane-1-carbonylamino)-3-methoxy-3-oxopropoxy]piperidine-1-carboxylate

benzyl (3R)-3-[(2R)-2-(bicyclo[2.2.2]octane-1-carbonylamino)-3-methoxy-3-oxopropoxy]piperidine-1-carboxylate (PubChem CID 174337106) has the molecular formula C26H36N2O6 and a molecular weight of 472.58 g/mol. Its IUPAC name is benzyl (3R)-3-[(2R)-2-(bicyclo[2.2.2]octane-1-carbonylamino)-3-methoxy-3-oxopropoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R)-3-[(2R)-2-(bicyclo[2.2.2]octane-1-carbonylamino)-3-methoxy-3-oxopropoxy]piperidine-1-carboxylate
PubChem CID174337106
Molecular FormulaC26H36N2O6
Molecular Weight472.58 g/mol
Exact Mass472.26
IUPAC Namebenzyl (3R)-3-[(2R)-2-(bicyclo[2.2.2]octane-1-carbonylamino)-3-methoxy-3-oxopropoxy]piperidine-1-carboxylate
SMILESCOC(=O)[C@@H](CO[C@@H]1CCCN(C(=O)OCc2ccccc2)C1)NC(=O)C12CCC(CC1)CC2
InChIInChI=1S/C26H36N2O6/c1-32-23(29)22(27-24(30)26-12-9-19(10-13-26)11-14-26)18-33-21-8-5-15-28(16-21)25(31)34-17-20-6-3-2-4-7-20/h2-4,6-7,19,21-22H,5,8-18H2,1H3,(H,27,30)/t19?,21-,22-,26?/m1/s1
InChIKeyANHFAGJYZHGLGO-QRFFXBAXSA-N
XLogP3.43
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.58
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze benzyl (3R)-3-[(2R)-2-(bicyclo[2.2.2]octane-1-carbonylamino)-3-methoxy-3-oxopropoxy]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (3S)-3-(2,2-diethoxyethoxy)piperidine-1-carboxylate
CID 26385033
benzyl 3-(2-methylpropanoyloxy)piperidine-1-carboxylate
CID 174760460
methyl (2R)-3-cyclopentyloxy-2-(phenylmethoxycarbonylamino)propanoate
CID 169233072
benzyl 3-aminooxypiperidine-1-carboxylate;hydrochloride
CID 19077314
benzyl 3-methylpiperidine-1-carboxylate;ethane
CID 144599174
benzyl 3-(methylamino)piperidine-1-carboxylate
CID 45072221
benzyl (3R)-3-hydroxy-4,4-dimethoxypiperidine-1-carboxylate
CID 102421396
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropanoic acid
CID 175150609
benzyl 3-(2-ethoxy-2-oxoethoxy)pyrrolidine-1-carboxylate
CID 175933691
benzyl (3S)-3-acetylpiperidine-1-carboxylate
CID 86330253
benzyl (3S)-3-(acetyloxymethyl)piperidine-1-carboxylate
CID 10589659
benzyl acetate;benzyl (3S)-3-methoxypyrrolidine-1-carboxylate;methoxycyclopentane;hydrochloride
CID 160916363

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-[(2R)-2-(bicyclo[2.2.2]octane-1-carbonylamino)-3-methoxy-3-oxopropoxy]piperidine-1-carboxylate?
The IUPAC name of benzyl (3R)-3-[(2R)-2-(bicyclo[2.2.2]octane-1-carbonylamino)-3-methoxy-3-oxopropoxy]piperidine-1-carboxylate (CID 174337106) is benzyl (3R)-3-[(2R)-2-(bicyclo[2.2.2]octane-1-carbonylamino)-3-methoxy-3-oxopropoxy]piperidine-1-carboxylate.
What is the SMILES notation for benzyl (3R)-3-[(2R)-2-(bicyclo[2.2.2]octane-1-carbonylamino)-3-methoxy-3-oxopropoxy]piperidine-1-carboxylate?
The canonical SMILES for benzyl (3R)-3-[(2R)-2-(bicyclo[2.2.2]octane-1-carbonylamino)-3-methoxy-3-oxopropoxy]piperidine-1-carboxylate is COC(=O)[C@@H](CO[C@@H]1CCCN(C(=O)OCc2ccccc2)C1)NC(=O)C12CCC(CC1)CC2.
What is the InChIKey of benzyl (3R)-3-[(2R)-2-(bicyclo[2.2.2]octane-1-carbonylamino)-3-methoxy-3-oxopropoxy]piperidine-1-carboxylate?
The InChIKey is ANHFAGJYZHGLGO-QRFFXBAXSA-N. The full InChI is InChI=1S/C26H36N2O6/c1-32-23(29)22(27-24(30)26-12-9-19(10-13-26)11-14-26)18-33-21-8-5-15-28(16-21)25(31)34-17-20-6-3-2-4-7-20/h2-4,6-7,19,21-22H,5,8-18H2,1H3,(H,27,30)/t19?,21-,22-,26?/m1/s1.
What are the key properties of benzyl (3R)-3-[(2R)-2-(bicyclo[2.2.2]octane-1-carbonylamino)-3-methoxy-3-oxopropoxy]piperidine-1-carboxylate?
benzyl (3R)-3-[(2R)-2-(bicyclo[2.2.2]octane-1-carbonylamino)-3-methoxy-3-oxopropoxy]piperidine-1-carboxylate has a molecular weight of 472.58 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-[(2R)-2-(bicyclo[2.2.2]octane-1-carbonylamino)-3-methoxy-3-oxopropoxy]piperidine-1-carboxylate is sourced from PubChem (CID 174337106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).