tert-butyl 4-[(3S,4R)-3-methoxy-4-(methylsulfonylmethyl)piperidin-1-yl]piperidine-1-carboxylate

C18H34N2O5S — CID 146985227

IUPACtert-butyl 4-[(3S,4R)-3-methoxy-4-(methylsulfonylmethyl)piperidin-1-yl]piperidine-1-carboxylate
SMILESCO[C@@H]1CN(C2CCN(C(=O)OC(C)(C)C)CC2)CC[C@H]1CS(C)(=O)=O
InChIInChI=1S/C18H34N2O5S/c1-18(2,3)25-17(21)19-10-7-15(8-11-19)20-9-6-14(13-26(5,22)23)16(12-20)24-4/h14-16H,6-13H2,1-5H3/t14-,16+/m0/s1
InChIKeyAPCJNIJAUFBQHQ-GOEBONIOSA-N
MW390.55 g/mol
LogP1.77
Rot. Bonds4

About tert-butyl 4-[(3S,4R)-3-methoxy-4-(methylsulfonylmethyl)piperidin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[(3S,4R)-3-methoxy-4-(methylsulfonylmethyl)piperidin-1-yl]piperidine-1-carboxylate (PubChem CID 146985227) has the molecular formula C18H34N2O5S and a molecular weight of 390.55 g/mol. Its IUPAC name is tert-butyl 4-[(3S,4R)-3-methoxy-4-(methylsulfonylmethyl)piperidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3S,4R)-3-methoxy-4-(methylsulfonylmethyl)piperidin-1-yl]piperidine-1-carboxylate
PubChem CID146985227
Molecular FormulaC18H34N2O5S
Molecular Weight390.55 g/mol
Exact Mass390.22
IUPAC Nametert-butyl 4-[(3S,4R)-3-methoxy-4-(methylsulfonylmethyl)piperidin-1-yl]piperidine-1-carboxylate
SMILESCO[C@@H]1CN(C2CCN(C(=O)OC(C)(C)C)CC2)CC[C@H]1CS(C)(=O)=O
InChIInChI=1S/C18H34N2O5S/c1-18(2,3)25-17(21)19-10-7-15(8-11-19)20-9-6-14(13-26(5,22)23)16(12-20)24-4/h14-16H,6-13H2,1-5H3/t14-,16+/m0/s1
InChIKeyAPCJNIJAUFBQHQ-GOEBONIOSA-N
XLogP1.77
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[(3S,4R)-3-methoxy-4-(methylsulfonylmethyl)piperidin-1-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[(3R)-3-aminopyrrolidin-1-yl]piperidine-1-carboxylate
CID 34178457
methyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperidine-3-carboxylate
CID 70943313
tert-butyl 4-[3-(aminomethyl)azetidin-1-yl]piperidine-1-carboxylate
CID 45072279
tert-butyl 4-(3-ethanimidoylpyrrolidin-1-yl)piperidine-1-carboxylate
CID 91351085
tert-butyl 4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]piperidine-1-carboxylate
CID 146498263
tert-butyl (3R,4S)-4-amino-3-methoxypiperidine-1-carboxylate;hydrochloride
CID 138393699
tert-butyl 4-amino-3-methoxypiperidine-1-carboxylate;hydrochloride
CID 138108445
tert-butyl 4-[(3R)-3-methylpiperidin-1-yl]azepane-1-carboxylate
CID 156735138
(3R)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 42544015
tert-butyl 4-(3-methylpiperidin-1-yl)azepane-1-carboxylate
CID 165468989
tert-butyl (4S)-3-methoxy-4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate
CID 89063589
tert-butyl 4-(4,4-dimethylpiperidin-1-yl)piperidine-1-carboxylate
CID 22179860

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3S,4R)-3-methoxy-4-(methylsulfonylmethyl)piperidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3S,4R)-3-methoxy-4-(methylsulfonylmethyl)piperidin-1-yl]piperidine-1-carboxylate (CID 146985227) is tert-butyl 4-[(3S,4R)-3-methoxy-4-(methylsulfonylmethyl)piperidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3S,4R)-3-methoxy-4-(methylsulfonylmethyl)piperidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3S,4R)-3-methoxy-4-(methylsulfonylmethyl)piperidin-1-yl]piperidine-1-carboxylate is CO[C@@H]1CN(C2CCN(C(=O)OC(C)(C)C)CC2)CC[C@H]1CS(C)(=O)=O.
What is the InChIKey of tert-butyl 4-[(3S,4R)-3-methoxy-4-(methylsulfonylmethyl)piperidin-1-yl]piperidine-1-carboxylate?
The InChIKey is APCJNIJAUFBQHQ-GOEBONIOSA-N. The full InChI is InChI=1S/C18H34N2O5S/c1-18(2,3)25-17(21)19-10-7-15(8-11-19)20-9-6-14(13-26(5,22)23)16(12-20)24-4/h14-16H,6-13H2,1-5H3/t14-,16+/m0/s1.
What are the key properties of tert-butyl 4-[(3S,4R)-3-methoxy-4-(methylsulfonylmethyl)piperidin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[(3S,4R)-3-methoxy-4-(methylsulfonylmethyl)piperidin-1-yl]piperidine-1-carboxylate has a molecular weight of 390.55 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3S,4R)-3-methoxy-4-(methylsulfonylmethyl)piperidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 146985227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).