tert-butyl (3S)-3-(pyrimidin-2-ylmethyl)piperidine-1-carboxylate

C15H23N3O2 — CID 129390877

IUPACtert-butyl (3S)-3-(pyrimidin-2-ylmethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](Cc2ncccn2)C1
InChIInChI=1S/C15H23N3O2/c1-15(2,3)20-14(19)18-9-4-6-12(11-18)10-13-16-7-5-8-17-13/h5,7-8,12H,4,6,9-11H2,1-3H3/t12-/m0/s1
InChIKeyCKGMMJMPCIBREV-LBPRGKRZSA-N
MW277.37 g/mol
LogP2.67
Rot. Bonds2

About tert-butyl (3S)-3-(pyrimidin-2-ylmethyl)piperidine-1-carboxylate

tert-butyl (3S)-3-(pyrimidin-2-ylmethyl)piperidine-1-carboxylate (PubChem CID 129390877) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is tert-butyl (3S)-3-(pyrimidin-2-ylmethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(pyrimidin-2-ylmethyl)piperidine-1-carboxylate
PubChem CID129390877
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Nametert-butyl (3S)-3-(pyrimidin-2-ylmethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](Cc2ncccn2)C1
InChIInChI=1S/C15H23N3O2/c1-15(2,3)20-14(19)18-9-4-6-12(11-18)10-13-16-7-5-8-17-13/h5,7-8,12H,4,6,9-11H2,1-3H3/t12-/m0/s1
InChIKeyCKGMMJMPCIBREV-LBPRGKRZSA-N
XLogP2.67
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3S)-3-(2-pyrimidin-2-yloxyethyl)piperidine-1-carboxylate
CID 97172143
tert-butyl (3S)-3-[(3-chloropyrazin-2-yl)methyl]piperidine-1-carboxylate
CID 124947383
tert-butyl (3S)-3-(pyridin-2-ylsulfanylmethyl)piperidine-1-carboxylate
CID 86331864
tert-butyl 3-[[(3-hydroxy-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 71631128
tert-butyl 3-(imidazo[1,2-a]pyridin-5-ylmethyl)piperidine-1-carboxylate
CID 142415431
tert-butyl (3S)-3-[(7-bromoquinazolin-2-yl)methyl]piperidine-1-carboxylate
CID 158867074
tert-butyl (3R)-3-[(2,6-dimethyl-4-pyridinyl)methyl]piperidine-1-carboxylate
CID 146286115
2-methyl-1-[3-(pyrimidin-2-ylmethyl)piperidin-1-yl]propan-1-one
CID 110256025
tert-butyl 3-[2-[(3-hydroxy-2-pyridinyl)oxy]ethyl]piperidine-1-carboxylate
CID 71631062
tert-butyl 3-(3-pyridin-2-yloxypropyl)piperidine-1-carboxylate
CID 71631003
tert-butyl 3-[(2-methylpropan-2-yl)oxymethyl]piperidine-1-carboxylate
CID 118163740
tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate
CID 2763851

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(pyrimidin-2-ylmethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(pyrimidin-2-ylmethyl)piperidine-1-carboxylate (CID 129390877) is tert-butyl (3S)-3-(pyrimidin-2-ylmethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(pyrimidin-2-ylmethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(pyrimidin-2-ylmethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](Cc2ncccn2)C1.
What is the InChIKey of tert-butyl (3S)-3-(pyrimidin-2-ylmethyl)piperidine-1-carboxylate?
The InChIKey is CKGMMJMPCIBREV-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-15(2,3)20-14(19)18-9-4-6-12(11-18)10-13-16-7-5-8-17-13/h5,7-8,12H,4,6,9-11H2,1-3H3/t12-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(pyrimidin-2-ylmethyl)piperidine-1-carboxylate?
tert-butyl (3S)-3-(pyrimidin-2-ylmethyl)piperidine-1-carboxylate has a molecular weight of 277.37 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(pyrimidin-2-ylmethyl)piperidine-1-carboxylate is sourced from PubChem (CID 129390877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).