tert-butyl (3S,4R)-3-methylsulfonyloxy-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate

C16H26N4O5S — CID 71475006

IUPACtert-butyl (3S,4R)-3-methylsulfonyloxy-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](CNc2ncccn2)[C@H](OS(C)(=O)=O)C1
InChIInChI=1S/C16H26N4O5S/c1-16(2,3)24-15(21)20-9-6-12(13(11-20)25-26(4,22)23)10-19-14-17-7-5-8-18-14/h5,7-8,12-13H,6,9-11H2,1-4H3,(H,17,18,19)/t12-,13-/m1/s1
InChIKeySHKMLQZGLGJVDX-CHWSQXEVSA-N
MW386.47 g/mol
LogP1.49
Rot. Bonds5

About tert-butyl (3S,4R)-3-methylsulfonyloxy-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate

tert-butyl (3S,4R)-3-methylsulfonyloxy-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate (PubChem CID 71475006) has the molecular formula C16H26N4O5S and a molecular weight of 386.47 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-methylsulfonyloxy-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-methylsulfonyloxy-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate
PubChem CID71475006
Molecular FormulaC16H26N4O5S
Molecular Weight386.47 g/mol
Exact Mass386.16
IUPAC Nametert-butyl (3S,4R)-3-methylsulfonyloxy-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](CNc2ncccn2)[C@H](OS(C)(=O)=O)C1
InChIInChI=1S/C16H26N4O5S/c1-16(2,3)24-15(21)20-9-6-12(13(11-20)25-26(4,22)23)10-19-14-17-7-5-8-18-14/h5,7-8,12-13H,6,9-11H2,1-4H3,(H,17,18,19)/t12-,13-/m1/s1
InChIKeySHKMLQZGLGJVDX-CHWSQXEVSA-N
XLogP1.49
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S,4R)-3-methylsulfonyloxy-4-(trityloxymethyl)piperidine-1-carboxylate
CID 71474953
tert-butyl (3S)-3-(pyrimidin-2-ylamino)pyrrolidine-1-carboxylate
CID 71301820
tert-butyl 4-(pyrimidin-2-ylamino)piperidine-1-carboxylate
CID 2763949
tert-butyl (3S)-3-[[(5-fluoropyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 97171184
tert-butyl (3R)-3-[[(2-methyl-3-pyridinyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97351178
tert-butyl (3R)-3-(pyrimidin-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 97031953
tert-butyl (3S)-3-[[(3-fluoro-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate
CID 99857975
tert-butyl (3R)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 97176279
tert-butyl (3R,4R)-4-amino-3-(2-methyl-3-pyridinyl)piperidine-1-carboxylate
CID 146402292
tert-butyl 3-[[(3-hydroxy-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 71631128
tert-butyl 3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-methylsulfonyloxypyrrolidine-1-carboxylate
CID 87851758
tert-butyl (3R,4S)-3-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 87322104

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-methylsulfonyloxy-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-methylsulfonyloxy-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate (CID 71475006) is tert-butyl (3S,4R)-3-methylsulfonyloxy-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-methylsulfonyloxy-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-methylsulfonyloxy-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](CNc2ncccn2)[C@H](OS(C)(=O)=O)C1.
What is the InChIKey of tert-butyl (3S,4R)-3-methylsulfonyloxy-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate?
The InChIKey is SHKMLQZGLGJVDX-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H26N4O5S/c1-16(2,3)24-15(21)20-9-6-12(13(11-20)25-26(4,22)23)10-19-14-17-7-5-8-18-14/h5,7-8,12-13H,6,9-11H2,1-4H3,(H,17,18,19)/t12-,13-/m1/s1.
What are the key properties of tert-butyl (3S,4R)-3-methylsulfonyloxy-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate?
tert-butyl (3S,4R)-3-methylsulfonyloxy-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate has a molecular weight of 386.47 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-methylsulfonyloxy-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 71475006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).