benzyl (3R)-3-[(2R,5R)-2,5-dimethylmorpholin-4-yl]sulfonylpiperidine-1-carboxylate

C19H28N2O5S — CID 97023935

IUPACbenzyl (3R)-3-[(2R,5R)-2,5-dimethylmorpholin-4-yl]sulfonylpiperidine-1-carboxylate
SMILESC[C@@H]1CN(S(=O)(=O)[C@@H]2CCCN(C(=O)OCc3ccccc3)C2)[C@H](C)CO1
InChIInChI=1S/C19H28N2O5S/c1-15-13-25-16(2)11-21(15)27(23,24)18-9-6-10-20(12-18)19(22)26-14-17-7-4-3-5-8-17/h3-5,7-8,15-16,18H,6,9-14H2,1-2H3/t15-,16-,18-/m1/s1
InChIKeyHSQRNGHDGVLRDT-JFIYKMOQSA-N
MW396.51 g/mol
LogP2.23
Rot. Bonds4

About benzyl (3R)-3-[(2R,5R)-2,5-dimethylmorpholin-4-yl]sulfonylpiperidine-1-carboxylate

benzyl (3R)-3-[(2R,5R)-2,5-dimethylmorpholin-4-yl]sulfonylpiperidine-1-carboxylate (PubChem CID 97023935) has the molecular formula C19H28N2O5S and a molecular weight of 396.51 g/mol. Its IUPAC name is benzyl (3R)-3-[(2R,5R)-2,5-dimethylmorpholin-4-yl]sulfonylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R)-3-[(2R,5R)-2,5-dimethylmorpholin-4-yl]sulfonylpiperidine-1-carboxylate
PubChem CID97023935
Molecular FormulaC19H28N2O5S
Molecular Weight396.51 g/mol
Exact Mass396.17
IUPAC Namebenzyl (3R)-3-[(2R,5R)-2,5-dimethylmorpholin-4-yl]sulfonylpiperidine-1-carboxylate
SMILESC[C@@H]1CN(S(=O)(=O)[C@@H]2CCCN(C(=O)OCc3ccccc3)C2)[C@H](C)CO1
InChIInChI=1S/C19H28N2O5S/c1-15-13-25-16(2)11-21(15)27(23,24)18-9-6-10-20(12-18)19(22)26-14-17-7-4-3-5-8-17/h3-5,7-8,15-16,18H,6,9-14H2,1-2H3/t15-,16-,18-/m1/s1
InChIKeyHSQRNGHDGVLRDT-JFIYKMOQSA-N
XLogP2.23
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 3-fluorosulfonylpiperidine-1-carboxylate
CID 131423569
benzyl (3R)-3-chlorosulfonylpiperidine-1-carboxylate
CID 98124423
benzyl 3-(2,6-dimethylpiperidine-1-carbonyl)piperidine-1-carboxylate
CID 110678516
benzyl 3-methylpiperidine-1-carboxylate;ethane
CID 144599174
benzyl 3-(methylamino)piperidine-1-carboxylate
CID 45072221
benzyl (1R,7S)-8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate
CID 89171157
benzyl (3S)-3-acetylpiperidine-1-carboxylate
CID 86330253
benzyl 3-(4-acetylpiperazine-1-carbonyl)piperidine-1-carboxylate
CID 110678504
(1-phenylmethoxycarbonylpiperidin-3-yl)methanesulfonic acid
CID 54551842
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
benzyl (3R,4R)-4-fluoro-3-hydroxyazepane-1-carboxylate
CID 118230294
benzyl (3R)-4-amino-3-hydroxyazepane-1-carboxylate
CID 67555799

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-[(2R,5R)-2,5-dimethylmorpholin-4-yl]sulfonylpiperidine-1-carboxylate?
The IUPAC name of benzyl (3R)-3-[(2R,5R)-2,5-dimethylmorpholin-4-yl]sulfonylpiperidine-1-carboxylate (CID 97023935) is benzyl (3R)-3-[(2R,5R)-2,5-dimethylmorpholin-4-yl]sulfonylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl (3R)-3-[(2R,5R)-2,5-dimethylmorpholin-4-yl]sulfonylpiperidine-1-carboxylate?
The canonical SMILES for benzyl (3R)-3-[(2R,5R)-2,5-dimethylmorpholin-4-yl]sulfonylpiperidine-1-carboxylate is C[C@@H]1CN(S(=O)(=O)[C@@H]2CCCN(C(=O)OCc3ccccc3)C2)[C@H](C)CO1.
What is the InChIKey of benzyl (3R)-3-[(2R,5R)-2,5-dimethylmorpholin-4-yl]sulfonylpiperidine-1-carboxylate?
The InChIKey is HSQRNGHDGVLRDT-JFIYKMOQSA-N. The full InChI is InChI=1S/C19H28N2O5S/c1-15-13-25-16(2)11-21(15)27(23,24)18-9-6-10-20(12-18)19(22)26-14-17-7-4-3-5-8-17/h3-5,7-8,15-16,18H,6,9-14H2,1-2H3/t15-,16-,18-/m1/s1.
What are the key properties of benzyl (3R)-3-[(2R,5R)-2,5-dimethylmorpholin-4-yl]sulfonylpiperidine-1-carboxylate?
benzyl (3R)-3-[(2R,5R)-2,5-dimethylmorpholin-4-yl]sulfonylpiperidine-1-carboxylate has a molecular weight of 396.51 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-[(2R,5R)-2,5-dimethylmorpholin-4-yl]sulfonylpiperidine-1-carboxylate is sourced from PubChem (CID 97023935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).