benzyl (3S)-3-[(1R)-1-hydroxyethyl]piperidine-1-carboxylate;benzyl (3S)-3-[(1R)-1-methylsulfonyloxyethyl]piperidine-1-carboxylate

C31H44N2O8S — CID 160561579

IUPACbenzyl (3S)-3-[(1R)-1-hydroxyethyl]piperidine-1-carboxylate;benzyl (3S)-3-[(1R)-1-methylsulfonyloxyethyl]piperidine-1-carboxylate
SMILESC[C@@H](O)[C@H]1CCCN(C(=O)OCc2ccccc2)C1.C[C@@H](OS(C)(=O)=O)[C@H]1CCCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C16H23NO5S.C15H21NO3/c1-13(22-23(2,19)20)15-9-6-10-17(11-15)16(18)21-12-14-7-4-3-5-8-14;1-12(17)14-8-5-9-16(10-14)15(18)19-11-13-6-3-2-4-7-13/h3-5,7-8,13,15H,6,9-12H2,1-2H3;2-4,6-7,12,14,17H,5,8-11H2,1H3/t13-,15+;12-,14+/m11/s1
InChIKeyQZJPMNJMFAHHJL-CQEMVKSESA-N
MW604.77 g/mol
LogP4.82
Rot. Bonds8

About benzyl (3S)-3-[(1R)-1-hydroxyethyl]piperidine-1-carboxylate;benzyl (3S)-3-[(1R)-1-methylsulfonyloxyethyl]piperidine-1-carboxylate

benzyl (3S)-3-[(1R)-1-hydroxyethyl]piperidine-1-carboxylate;benzyl (3S)-3-[(1R)-1-methylsulfonyloxyethyl]piperidine-1-carboxylate (PubChem CID 160561579) has the molecular formula C31H44N2O8S and a molecular weight of 604.77 g/mol. Its IUPAC name is benzyl (3S)-3-[(1R)-1-hydroxyethyl]piperidine-1-carboxylate;benzyl (3S)-3-[(1R)-1-methylsulfonyloxyethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-3-[(1R)-1-hydroxyethyl]piperidine-1-carboxylate;benzyl (3S)-3-[(1R)-1-methylsulfonyloxyethyl]piperidine-1-carboxylate
PubChem CID160561579
Molecular FormulaC31H44N2O8S
Molecular Weight604.77 g/mol
Exact Mass604.28
IUPAC Namebenzyl (3S)-3-[(1R)-1-hydroxyethyl]piperidine-1-carboxylate;benzyl (3S)-3-[(1R)-1-methylsulfonyloxyethyl]piperidine-1-carboxylate
SMILESC[C@@H](O)[C@H]1CCCN(C(=O)OCc2ccccc2)C1.C[C@@H](OS(C)(=O)=O)[C@H]1CCCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C16H23NO5S.C15H21NO3/c1-13(22-23(2,19)20)15-9-6-10-17(11-15)16(18)21-12-14-7-4-3-5-8-14;1-12(17)14-8-5-9-16(10-14)15(18)19-11-13-6-3-2-4-7-13/h3-5,7-8,13,15H,6,9-12H2,1-2H3;2-4,6-7,12,14,17H,5,8-11H2,1H3/t13-,15+;12-,14+/m11/s1
InChIKeyQZJPMNJMFAHHJL-CQEMVKSESA-N
XLogP4.82
TPSA122.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.77
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

benzyl (3S)-3-[(1S)-1-hydroxyethyl]piperidine-1-carboxylate;benzyl (3S)-3-[(1S)-1-methylsulfonyloxyethyl]piperidine-1-carboxylate
CID 160561582
benzyl 3-(methylamino)piperidine-1-carboxylate
CID 45072221
benzyl 3-(1-amino-3-hydroxypropyl)piperidine-1-carboxylate
CID 71649005
benzyl (3R)-3-[(1S)-1-aminoethyl]pyrrolidine-1-carboxylate
CID 86674568
benzyl 3-(1-chloro-2-oxoethyl)piperidine-1-carboxylate
CID 88542626
benzyl 3-methylpiperidine-1-carboxylate;ethane
CID 144599174
benzyl 3-(2-methylpropanoyloxy)piperidine-1-carboxylate
CID 174760460
benzyl (4R)-4-methylsulfonyloxyazepane-1-carboxylate
CID 59142667
benzyl (3R)-3-chlorosulfonylpiperidine-1-carboxylate
CID 98124423
benzyl 3-fluorosulfonylpiperidine-1-carboxylate
CID 131423569
benzyl (3S)-3-acetylpiperidine-1-carboxylate
CID 86330253
benzyl (1R,7S)-8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate
CID 89171157

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-[(1R)-1-hydroxyethyl]piperidine-1-carboxylate;benzyl (3S)-3-[(1R)-1-methylsulfonyloxyethyl]piperidine-1-carboxylate?
The IUPAC name of benzyl (3S)-3-[(1R)-1-hydroxyethyl]piperidine-1-carboxylate;benzyl (3S)-3-[(1R)-1-methylsulfonyloxyethyl]piperidine-1-carboxylate (CID 160561579) is benzyl (3S)-3-[(1R)-1-hydroxyethyl]piperidine-1-carboxylate;benzyl (3S)-3-[(1R)-1-methylsulfonyloxyethyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl (3S)-3-[(1R)-1-hydroxyethyl]piperidine-1-carboxylate;benzyl (3S)-3-[(1R)-1-methylsulfonyloxyethyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl (3S)-3-[(1R)-1-hydroxyethyl]piperidine-1-carboxylate;benzyl (3S)-3-[(1R)-1-methylsulfonyloxyethyl]piperidine-1-carboxylate is C[C@@H](O)[C@H]1CCCN(C(=O)OCc2ccccc2)C1.C[C@@H](OS(C)(=O)=O)[C@H]1CCCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl (3S)-3-[(1R)-1-hydroxyethyl]piperidine-1-carboxylate;benzyl (3S)-3-[(1R)-1-methylsulfonyloxyethyl]piperidine-1-carboxylate?
The InChIKey is QZJPMNJMFAHHJL-CQEMVKSESA-N. The full InChI is InChI=1S/C16H23NO5S.C15H21NO3/c1-13(22-23(2,19)20)15-9-6-10-17(11-15)16(18)21-12-14-7-4-3-5-8-14;1-12(17)14-8-5-9-16(10-14)15(18)19-11-13-6-3-2-4-7-13/h3-5,7-8,13,15H,6,9-12H2,1-2H3;2-4,6-7,12,14,17H,5,8-11H2,1H3/t13-,15+;12-,14+/m11/s1.
What are the key properties of benzyl (3S)-3-[(1R)-1-hydroxyethyl]piperidine-1-carboxylate;benzyl (3S)-3-[(1R)-1-methylsulfonyloxyethyl]piperidine-1-carboxylate?
benzyl (3S)-3-[(1R)-1-hydroxyethyl]piperidine-1-carboxylate;benzyl (3S)-3-[(1R)-1-methylsulfonyloxyethyl]piperidine-1-carboxylate has a molecular weight of 604.77 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-[(1R)-1-hydroxyethyl]piperidine-1-carboxylate;benzyl (3S)-3-[(1R)-1-methylsulfonyloxyethyl]piperidine-1-carboxylate is sourced from PubChem (CID 160561579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).