benzyl 4-[3,5-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylpiperidine-1-carboxylate

C23H33N3O5S — CID 89236996

IUPACbenzyl 4-[3,5-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylpiperidine-1-carboxylate
SMILESC=CC(=O)NC1C(C)CN(S(=O)(=O)C2CCN(C(=O)OCc3ccccc3)CC2)CC1C
InChIInChI=1S/C23H33N3O5S/c1-4-21(27)24-22-17(2)14-26(15-18(22)3)32(29,30)20-10-12-25(13-11-20)23(28)31-16-19-8-6-5-7-9-19/h4-9,17-18,20,22H,1,10-16H2,2-3H3,(H,24,27)
InChIKeyDGCUEBFKHFVUKR-UHFFFAOYSA-N
MW463.60 g/mol
LogP2.38
Rot. Bonds6

About benzyl 4-[3,5-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylpiperidine-1-carboxylate

benzyl 4-[3,5-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylpiperidine-1-carboxylate (PubChem CID 89236996) has the molecular formula C23H33N3O5S and a molecular weight of 463.60 g/mol. Its IUPAC name is benzyl 4-[3,5-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[3,5-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylpiperidine-1-carboxylate
PubChem CID89236996
Molecular FormulaC23H33N3O5S
Molecular Weight463.60 g/mol
Exact Mass463.21
IUPAC Namebenzyl 4-[3,5-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylpiperidine-1-carboxylate
SMILESC=CC(=O)NC1C(C)CN(S(=O)(=O)C2CCN(C(=O)OCc3ccccc3)CC2)CC1C
InChIInChI=1S/C23H33N3O5S/c1-4-21(27)24-22-17(2)14-26(15-18(22)3)32(29,30)20-10-12-25(13-11-20)23(28)31-16-19-8-6-5-7-9-19/h4-9,17-18,20,22H,1,10-16H2,2-3H3,(H,24,27)
InChIKeyDGCUEBFKHFVUKR-UHFFFAOYSA-N
XLogP2.38
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.60
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-4-[3,5-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89236684
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
benzyl 4-(hydroxymethyl)piperidine-1-carboxylate;methanesulfonic acid
CID 86749923
benzyl (4R)-4-methylsulfonyloxyazepane-1-carboxylate
CID 59142667
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-benzylsulfanylsulfonylpiperidine-1-carboxylate
CID 24741051
benzyl N-(1-cyclopropylsulfonylazetidin-3-yl)carbamate
CID 146024173
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl (3R,4R)-4-anilino-3-methylpiperidine-1-carboxylate
CID 14987150
benzyl 4-bromopiperidine-1-carboxylate
CID 2776275
benzyl 8-(methylamino)-3-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride
CID 156705167
benzyl 3-hydroxypyrrolidine-1-carboxylate;benzyl 3-methylsulfonyloxypyrrolidine-1-carboxylate;methane
CID 163827894

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[3,5-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylpiperidine-1-carboxylate?
The IUPAC name of benzyl 4-[3,5-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylpiperidine-1-carboxylate (CID 89236996) is benzyl 4-[3,5-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[3,5-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylpiperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[3,5-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylpiperidine-1-carboxylate is C=CC(=O)NC1C(C)CN(S(=O)(=O)C2CCN(C(=O)OCc3ccccc3)CC2)CC1C.
What is the InChIKey of benzyl 4-[3,5-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylpiperidine-1-carboxylate?
The InChIKey is DGCUEBFKHFVUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O5S/c1-4-21(27)24-22-17(2)14-26(15-18(22)3)32(29,30)20-10-12-25(13-11-20)23(28)31-16-19-8-6-5-7-9-19/h4-9,17-18,20,22H,1,10-16H2,2-3H3,(H,24,27).
What are the key properties of benzyl 4-[3,5-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylpiperidine-1-carboxylate?
benzyl 4-[3,5-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylpiperidine-1-carboxylate has a molecular weight of 463.60 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[3,5-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylpiperidine-1-carboxylate is sourced from PubChem (CID 89236996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).