tert-butyl 4-sulfonylpiperidine-1-carboxylate;nitrobenzene

C16H22N2O6S — CID 87304540

IUPACtert-butyl 4-sulfonylpiperidine-1-carboxylate;nitrobenzene
SMILESCC(C)(C)OC(=O)N1CCC(=S(=O)=O)CC1.O=[N+]([O-])c1ccccc1
InChIInChI=1S/C10H17NO4S.C6H5NO2/c1-10(2,3)15-9(12)11-6-4-8(5-7-11)16(13)14;8-7(9)6-4-2-1-3-5-6/h4-7H2,1-3H3;1-5H
InChIKeyNFOCNLCBFWKFNY-UHFFFAOYSA-N
MW370.43 g/mol
LogP2.66
Rot. Bonds1

About tert-butyl 4-sulfonylpiperidine-1-carboxylate;nitrobenzene

tert-butyl 4-sulfonylpiperidine-1-carboxylate;nitrobenzene (PubChem CID 87304540) has the molecular formula C16H22N2O6S and a molecular weight of 370.43 g/mol. Its IUPAC name is tert-butyl 4-sulfonylpiperidine-1-carboxylate;nitrobenzene.

Molecular Properties

Compound Nametert-butyl 4-sulfonylpiperidine-1-carboxylate;nitrobenzene
PubChem CID87304540
Molecular FormulaC16H22N2O6S
Molecular Weight370.43 g/mol
Exact Mass370.12
IUPAC Nametert-butyl 4-sulfonylpiperidine-1-carboxylate;nitrobenzene
SMILESCC(C)(C)OC(=O)N1CCC(=S(=O)=O)CC1.O=[N+]([O-])c1ccccc1
InChIInChI=1S/C10H17NO4S.C6H5NO2/c1-10(2,3)15-9(12)11-6-4-8(5-7-11)16(13)14;8-7(9)6-4-2-1-3-5-6/h4-7H2,1-3H3;1-5H
InChIKeyNFOCNLCBFWKFNY-UHFFFAOYSA-N
XLogP2.66
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-nitroanilino)piperidine-4-carboxylic acid
CID 134128643
tert-butyl 8-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 73013087
tert-butyl pyrrolidine-1-carboxylate;ethane;1-ethylsulfanyl-4-nitrobenzene
CID 143596230
tert-butyl 4-carbamoyl-4-(4-nitroanilino)piperidine-1-carboxylate
CID 118417462
tert-butyl 4-(2-benzyl-4-nitrophenyl)piperazine-1-carboxylate
CID 169178020
tert-butyl 4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazine-1-carboxylate
CID 38469014
tert-butyl (3R)-3-[(S)-hydroxy-(3-nitrophenyl)methyl]-4-oxopiperidine-1-carboxylate
CID 11975527
tert-butyl 4-[(3-nitrobenzoyl)carbamothioyl]piperazine-1-carboxylate
CID 4927391
tert-butyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate;sulfane
CID 162112445
tert-butyl 4-[N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111064866
tert-butyl 5-bromo-8-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 138039396
tert-butyl 4-[4-(3-nitrophenoxy)butyl]piperazine-1-carboxylate
CID 141284762

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-sulfonylpiperidine-1-carboxylate;nitrobenzene?
The IUPAC name of tert-butyl 4-sulfonylpiperidine-1-carboxylate;nitrobenzene (CID 87304540) is tert-butyl 4-sulfonylpiperidine-1-carboxylate;nitrobenzene.
What is the SMILES notation for tert-butyl 4-sulfonylpiperidine-1-carboxylate;nitrobenzene?
The canonical SMILES for tert-butyl 4-sulfonylpiperidine-1-carboxylate;nitrobenzene is CC(C)(C)OC(=O)N1CCC(=S(=O)=O)CC1.O=[N+]([O-])c1ccccc1.
What is the InChIKey of tert-butyl 4-sulfonylpiperidine-1-carboxylate;nitrobenzene?
The InChIKey is NFOCNLCBFWKFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4S.C6H5NO2/c1-10(2,3)15-9(12)11-6-4-8(5-7-11)16(13)14;8-7(9)6-4-2-1-3-5-6/h4-7H2,1-3H3;1-5H.
What are the key properties of tert-butyl 4-sulfonylpiperidine-1-carboxylate;nitrobenzene?
tert-butyl 4-sulfonylpiperidine-1-carboxylate;nitrobenzene has a molecular weight of 370.43 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-sulfonylpiperidine-1-carboxylate;nitrobenzene is sourced from PubChem (CID 87304540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).