tert-butyl 4-(2-methylsulfonyloxyethyl)-4-(1-nitroethyl)piperidine-1-carboxylate

C15H28N2O7S — CID 156709813

IUPACtert-butyl 4-(2-methylsulfonyloxyethyl)-4-(1-nitroethyl)piperidine-1-carboxylate
SMILESCC([N+](=O)[O-])C1(CCOS(C)(=O)=O)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H28N2O7S/c1-12(17(19)20)15(8-11-23-25(5,21)22)6-9-16(10-7-15)13(18)24-14(2,3)4/h12H,6-11H2,1-5H3
InChIKeyOMBBENUCMGYWFM-UHFFFAOYSA-N
MW380.46 g/mol
LogP2.04
Rot. Bonds6

About tert-butyl 4-(2-methylsulfonyloxyethyl)-4-(1-nitroethyl)piperidine-1-carboxylate

tert-butyl 4-(2-methylsulfonyloxyethyl)-4-(1-nitroethyl)piperidine-1-carboxylate (PubChem CID 156709813) has the molecular formula C15H28N2O7S and a molecular weight of 380.46 g/mol. Its IUPAC name is tert-butyl 4-(2-methylsulfonyloxyethyl)-4-(1-nitroethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-methylsulfonyloxyethyl)-4-(1-nitroethyl)piperidine-1-carboxylate
PubChem CID156709813
Molecular FormulaC15H28N2O7S
Molecular Weight380.46 g/mol
Exact Mass380.16
IUPAC Nametert-butyl 4-(2-methylsulfonyloxyethyl)-4-(1-nitroethyl)piperidine-1-carboxylate
SMILESCC([N+](=O)[O-])C1(CCOS(C)(=O)=O)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H28N2O7S/c1-12(17(19)20)15(8-11-23-25(5,21)22)6-9-16(10-7-15)13(18)24-14(2,3)4/h12H,6-11H2,1-5H3
InChIKeyOMBBENUCMGYWFM-UHFFFAOYSA-N
XLogP2.04
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(3-hydroxypropyl)-4-(1-nitroethyl)piperidine-1-carboxylate
CID 176653567
tert-butyl 4,4-bis(2-methylsulfonyloxyethyl)azepane-1-carboxylate
CID 86645839
tert-butyl 4-methyl-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 22248052
tert-butyl 4-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 22248402
tert-butyl 4-[(1R)-1-aminoethyl]-4-(3-hydroxypropyl)piperidine-1-carboxylate
CID 176653558
tert-butyl 3-(2-methylsulfonyloxyethyl)-3-phenylpyrrolidine-1-carboxylate
CID 18464415
tert-butyl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;methanesulfonyl chloride
CID 175544616
1-O-tert-butyl 4-O-methylsulfonyl 4-ethylpiperidine-1,4-dicarboxylate
CID 87223860
tert-butyl 4-[1-[(2-chloroacetyl)amino]ethyl]-4-(3-hydroxypropyl)piperidine-1-carboxylate
CID 176653560
tert-butyl 4-[1-(2-methylsulfonyloxyethyl)azetidin-3-yl]piperazine-1-carboxylate
CID 166152566
tert-butyl 4-(azidomethyl)-4-(difluoromethyl)piperidine-1-carboxylate
CID 178190091
tert-butyl 4-(azidomethyl)-4-cyclohexylpiperidine-1-carboxylate;tert-butyl 4-cyclohexyl-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 161480996

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-methylsulfonyloxyethyl)-4-(1-nitroethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-methylsulfonyloxyethyl)-4-(1-nitroethyl)piperidine-1-carboxylate (CID 156709813) is tert-butyl 4-(2-methylsulfonyloxyethyl)-4-(1-nitroethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-methylsulfonyloxyethyl)-4-(1-nitroethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-methylsulfonyloxyethyl)-4-(1-nitroethyl)piperidine-1-carboxylate is CC([N+](=O)[O-])C1(CCOS(C)(=O)=O)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(2-methylsulfonyloxyethyl)-4-(1-nitroethyl)piperidine-1-carboxylate?
The InChIKey is OMBBENUCMGYWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O7S/c1-12(17(19)20)15(8-11-23-25(5,21)22)6-9-16(10-7-15)13(18)24-14(2,3)4/h12H,6-11H2,1-5H3.
What are the key properties of tert-butyl 4-(2-methylsulfonyloxyethyl)-4-(1-nitroethyl)piperidine-1-carboxylate?
tert-butyl 4-(2-methylsulfonyloxyethyl)-4-(1-nitroethyl)piperidine-1-carboxylate has a molecular weight of 380.46 g/mol, XLogP of 2.04, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-methylsulfonyloxyethyl)-4-(1-nitroethyl)piperidine-1-carboxylate is sourced from PubChem (CID 156709813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).