benzyl 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpiperidine-2-carboxylate

C19H28N2O5S — CID 70127873

IUPACbenzyl 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpiperidine-2-carboxylate
SMILESC[C@@H]1CN(S(=O)(=O)N2CCCCC2C(=O)OCc2ccccc2)C[C@H](C)O1
InChIInChI=1S/C19H28N2O5S/c1-15-12-20(13-16(2)26-15)27(23,24)21-11-7-6-10-18(21)19(22)25-14-17-8-4-3-5-9-17/h3-5,8-9,15-16,18H,6-7,10-14H2,1-2H3/t15-,16+,18?
InChIKeyXRQHWTSWRGGTNM-BYICEURKSA-N
MW396.51 g/mol
LogP1.94
Rot. Bonds5

About benzyl 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpiperidine-2-carboxylate

benzyl 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpiperidine-2-carboxylate (PubChem CID 70127873) has the molecular formula C19H28N2O5S and a molecular weight of 396.51 g/mol. Its IUPAC name is benzyl 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpiperidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpiperidine-2-carboxylate
PubChem CID70127873
Molecular FormulaC19H28N2O5S
Molecular Weight396.51 g/mol
Exact Mass396.17
IUPAC Namebenzyl 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpiperidine-2-carboxylate
SMILESC[C@@H]1CN(S(=O)(=O)N2CCCCC2C(=O)OCc2ccccc2)C[C@H](C)O1
InChIInChI=1S/C19H28N2O5S/c1-15-12-20(13-16(2)26-15)27(23,24)21-11-7-6-10-18(21)19(22)25-14-17-8-4-3-5-9-17/h3-5,8-9,15-16,18H,6-7,10-14H2,1-2H3/t15-,16+,18?
InChIKeyXRQHWTSWRGGTNM-BYICEURKSA-N
XLogP1.94
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-methylphenyl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 18227376
(2S)-2-phenylmethoxycarbonylpiperidine-1-carboxylic acid
CID 68786469
(4-chlorophenyl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 18281212
benzyl (2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxylate
CID 11926279
benzyl 8-hydroxy-1-phosphanylazocane-2-carboxylate
CID 153035554
benzyl (2R)-1-(aminomethyl)piperidine-2-carboxylate;hydrochloride
CID 170991850
ethyl 1-[4-(benzylcarbamoyl)piperidin-1-yl]sulfonylpyrrolidine-2-carboxylate
CID 42956034
benzyl 1-(2,4-dichloro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 4984288
benzyl 1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate
CID 3866320
2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139
benzyl 2-[(2S)-2,6-dimethylmorpholin-4-yl]-2-methylpropanoate
CID 134421625
methyl (2R)-1-pyrrolidin-1-ylsulfonylpiperidine-2-carboxylate
CID 79830606

Frequently Asked Questions

What is the IUPAC name of benzyl 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpiperidine-2-carboxylate?
The IUPAC name of benzyl 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpiperidine-2-carboxylate (CID 70127873) is benzyl 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpiperidine-2-carboxylate.
What is the SMILES notation for benzyl 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpiperidine-2-carboxylate?
The canonical SMILES for benzyl 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpiperidine-2-carboxylate is C[C@@H]1CN(S(=O)(=O)N2CCCCC2C(=O)OCc2ccccc2)C[C@H](C)O1.
What is the InChIKey of benzyl 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpiperidine-2-carboxylate?
The InChIKey is XRQHWTSWRGGTNM-BYICEURKSA-N. The full InChI is InChI=1S/C19H28N2O5S/c1-15-12-20(13-16(2)26-15)27(23,24)21-11-7-6-10-18(21)19(22)25-14-17-8-4-3-5-9-17/h3-5,8-9,15-16,18H,6-7,10-14H2,1-2H3/t15-,16+,18?.
What are the key properties of benzyl 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpiperidine-2-carboxylate?
benzyl 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpiperidine-2-carboxylate has a molecular weight of 396.51 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpiperidine-2-carboxylate is sourced from PubChem (CID 70127873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).