tert-butyl 3-(methylsulfonyloxymethyl)-4-(2-oxo-2-propan-2-yloxyethyl)piperidine-1-carboxylate

C17H31NO7S — CID 140846941

IUPACtert-butyl 3-(methylsulfonyloxymethyl)-4-(2-oxo-2-propan-2-yloxyethyl)piperidine-1-carboxylate
SMILESCC(C)OC(=O)CC1CCN(C(=O)OC(C)(C)C)CC1COS(C)(=O)=O
InChIInChI=1S/C17H31NO7S/c1-12(2)24-15(19)9-13-7-8-18(16(20)25-17(3,4)5)10-14(13)11-23-26(6,21)22/h12-14H,7-11H2,1-6H3
InChIKeyGGVGKIMUKSKQCC-UHFFFAOYSA-N
MW393.50 g/mol
LogP2.18
Rot. Bonds6

About tert-butyl 3-(methylsulfonyloxymethyl)-4-(2-oxo-2-propan-2-yloxyethyl)piperidine-1-carboxylate

tert-butyl 3-(methylsulfonyloxymethyl)-4-(2-oxo-2-propan-2-yloxyethyl)piperidine-1-carboxylate (PubChem CID 140846941) has the molecular formula C17H31NO7S and a molecular weight of 393.50 g/mol. Its IUPAC name is tert-butyl 3-(methylsulfonyloxymethyl)-4-(2-oxo-2-propan-2-yloxyethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(methylsulfonyloxymethyl)-4-(2-oxo-2-propan-2-yloxyethyl)piperidine-1-carboxylate
PubChem CID140846941
Molecular FormulaC17H31NO7S
Molecular Weight393.50 g/mol
Exact Mass393.18
IUPAC Nametert-butyl 3-(methylsulfonyloxymethyl)-4-(2-oxo-2-propan-2-yloxyethyl)piperidine-1-carboxylate
SMILESCC(C)OC(=O)CC1CCN(C(=O)OC(C)(C)C)CC1COS(C)(=O)=O
InChIInChI=1S/C17H31NO7S/c1-12(2)24-15(19)9-13-7-8-18(16(20)25-17(3,4)5)10-14(13)11-23-26(6,21)22/h12-14H,7-11H2,1-6H3
InChIKeyGGVGKIMUKSKQCC-UHFFFAOYSA-N
XLogP2.18
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze tert-butyl 3-(methylsulfonyloxymethyl)-4-(2-oxo-2-propan-2-yloxyethyl)piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (3R,4S)-3-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 87322104
tert-butyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 22647269
tert-butyl 4-(1-methylsulfonyloxyethyl)piperidine-1-carboxylate
CID 23282886
tert-butyl 4-(2-methylsulfonyloxypropyl)piperidine-1-carboxylate
CID 86639836
tert-butyl (2S,5R)-2,5-bis(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 164740946
tert-butyl (3S)-3-propan-2-ylpyrrolidine-1-carboxylate
CID 139452592
tert-butyl 3-bromo-4-(sulfanylmethyl)piperidine-1-carboxylate
CID 130980117
tert-butyl 4-(2-ethoxy-2-oxoethyl)-3-hydroxypiperidine-1-carboxylate
CID 156745703
tert-butyl (3S,4R)-4-amino-3-(2-methylpropyl)piperidine-1-carboxylate
CID 123134891
tert-butyl 3-(2-fluoropropyl)-4-(hydroxymethyl)piperidine-1-carboxylate
CID 115050990
tert-butyl (3R,4R)-3-amino-4-propan-2-ylpiperidine-1-carboxylate
CID 76844460
tert-butyl 4-hydroxy-3-(3-methylbutyl)piperidine-1-carboxylate
CID 114451997

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(methylsulfonyloxymethyl)-4-(2-oxo-2-propan-2-yloxyethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(methylsulfonyloxymethyl)-4-(2-oxo-2-propan-2-yloxyethyl)piperidine-1-carboxylate (CID 140846941) is tert-butyl 3-(methylsulfonyloxymethyl)-4-(2-oxo-2-propan-2-yloxyethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(methylsulfonyloxymethyl)-4-(2-oxo-2-propan-2-yloxyethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(methylsulfonyloxymethyl)-4-(2-oxo-2-propan-2-yloxyethyl)piperidine-1-carboxylate is CC(C)OC(=O)CC1CCN(C(=O)OC(C)(C)C)CC1COS(C)(=O)=O.
What is the InChIKey of tert-butyl 3-(methylsulfonyloxymethyl)-4-(2-oxo-2-propan-2-yloxyethyl)piperidine-1-carboxylate?
The InChIKey is GGVGKIMUKSKQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO7S/c1-12(2)24-15(19)9-13-7-8-18(16(20)25-17(3,4)5)10-14(13)11-23-26(6,21)22/h12-14H,7-11H2,1-6H3.
What are the key properties of tert-butyl 3-(methylsulfonyloxymethyl)-4-(2-oxo-2-propan-2-yloxyethyl)piperidine-1-carboxylate?
tert-butyl 3-(methylsulfonyloxymethyl)-4-(2-oxo-2-propan-2-yloxyethyl)piperidine-1-carboxylate has a molecular weight of 393.50 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(methylsulfonyloxymethyl)-4-(2-oxo-2-propan-2-yloxyethyl)piperidine-1-carboxylate is sourced from PubChem (CID 140846941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).