tert-butyl (2S)-2-[(6-chloropyrimidin-4-yl)oxymethyl]piperidine-1-carboxylate

C15H22ClN3O3 — CID 97173580

IUPACtert-butyl (2S)-2-[(6-chloropyrimidin-4-yl)oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1COc1cc(Cl)ncn1
InChIInChI=1S/C15H22ClN3O3/c1-15(2,3)22-14(20)19-7-5-4-6-11(19)9-21-13-8-12(16)17-10-18-13/h8,10-11H,4-7,9H2,1-3H3/t11-/m0/s1
InChIKeyPFUAUKMOIPPZIZ-NSHDSACASA-N
MW327.81 g/mol
LogP3.30
Rot. Bonds3

About tert-butyl (2S)-2-[(6-chloropyrimidin-4-yl)oxymethyl]piperidine-1-carboxylate

tert-butyl (2S)-2-[(6-chloropyrimidin-4-yl)oxymethyl]piperidine-1-carboxylate (PubChem CID 97173580) has the molecular formula C15H22ClN3O3 and a molecular weight of 327.81 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(6-chloropyrimidin-4-yl)oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(6-chloropyrimidin-4-yl)oxymethyl]piperidine-1-carboxylate
PubChem CID97173580
Molecular FormulaC15H22ClN3O3
Molecular Weight327.81 g/mol
Exact Mass327.13
IUPAC Nametert-butyl (2S)-2-[(6-chloropyrimidin-4-yl)oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1COc1cc(Cl)ncn1
InChIInChI=1S/C15H22ClN3O3/c1-15(2,3)22-14(20)19-7-5-4-6-11(19)9-21-13-8-12(16)17-10-18-13/h8,10-11H,4-7,9H2,1-3H3/t11-/m0/s1
InChIKeyPFUAUKMOIPPZIZ-NSHDSACASA-N
XLogP3.30
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2S)-2-[(6-chloropyridazin-3-yl)oxymethyl]piperidine-1-carboxylate
CID 95731974
tert-butyl 2-[(2-chloropyrimidin-4-yl)oxymethyl]piperidine-1-carboxylate
CID 71631756
tert-butyl (2S)-2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 97168393
tert-butyl (2R)-2-[(4-cyano-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 86329754
tert-butyl (2R)-2-[(4-chloropyrimidin-2-yl)oxymethyl]piperidine-1-carboxylate
CID 97173569
tert-butyl (2S)-2-[(4-chloropyrimidin-2-yl)oxymethyl]piperidine-1-carboxylate
CID 97173570
tert-butyl (2R)-2-[(4,6-dimethylpyrimidin-2-yl)oxymethyl]piperidine-1-carboxylate
CID 86329095
tert-butyl (2R)-2-[[(S)-(6-chloropyrimidin-4-yl)sulfinyl]methyl]pyrrolidine-1-carboxylate
CID 97173023
tert-butyl (2R)-2-[[(R)-(6-chloropyrimidin-4-yl)sulfinyl]methyl]pyrrolidine-1-carboxylate
CID 97173021
tert-butyl 2-[(5-bromo-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 71631757
tert-butyl (2R)-2-[(6-bromo-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 86329405
tert-butyl (2S)-2-[(4-chloroquinazolin-6-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 86610480

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(6-chloropyrimidin-4-yl)oxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(6-chloropyrimidin-4-yl)oxymethyl]piperidine-1-carboxylate (CID 97173580) is tert-butyl (2S)-2-[(6-chloropyrimidin-4-yl)oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(6-chloropyrimidin-4-yl)oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(6-chloropyrimidin-4-yl)oxymethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC[C@H]1COc1cc(Cl)ncn1.
What is the InChIKey of tert-butyl (2S)-2-[(6-chloropyrimidin-4-yl)oxymethyl]piperidine-1-carboxylate?
The InChIKey is PFUAUKMOIPPZIZ-NSHDSACASA-N. The full InChI is InChI=1S/C15H22ClN3O3/c1-15(2,3)22-14(20)19-7-5-4-6-11(19)9-21-13-8-12(16)17-10-18-13/h8,10-11H,4-7,9H2,1-3H3/t11-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(6-chloropyrimidin-4-yl)oxymethyl]piperidine-1-carboxylate?
tert-butyl (2S)-2-[(6-chloropyrimidin-4-yl)oxymethyl]piperidine-1-carboxylate has a molecular weight of 327.81 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(6-chloropyrimidin-4-yl)oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 97173580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).