tert-butyl (3S)-3-[(2-chloropyrimidin-4-yl)oxymethyl]piperidine-1-carboxylate

C15H22ClN3O3 — CID 97172386

IUPACtert-butyl (3S)-3-[(2-chloropyrimidin-4-yl)oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](COc2ccnc(Cl)n2)C1
InChIInChI=1S/C15H22ClN3O3/c1-15(2,3)22-14(20)19-8-4-5-11(9-19)10-21-12-6-7-17-13(16)18-12/h6-7,11H,4-5,8-10H2,1-3H3/t11-/m0/s1
InChIKeyZYKKASXTRMKKMA-NSHDSACASA-N
MW327.81 g/mol
LogP3.16
Rot. Bonds3

About tert-butyl (3S)-3-[(2-chloropyrimidin-4-yl)oxymethyl]piperidine-1-carboxylate

tert-butyl (3S)-3-[(2-chloropyrimidin-4-yl)oxymethyl]piperidine-1-carboxylate (PubChem CID 97172386) has the molecular formula C15H22ClN3O3 and a molecular weight of 327.81 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(2-chloropyrimidin-4-yl)oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(2-chloropyrimidin-4-yl)oxymethyl]piperidine-1-carboxylate
PubChem CID97172386
Molecular FormulaC15H22ClN3O3
Molecular Weight327.81 g/mol
Exact Mass327.13
IUPAC Nametert-butyl (3S)-3-[(2-chloropyrimidin-4-yl)oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](COc2ccnc(Cl)n2)C1
InChIInChI=1S/C15H22ClN3O3/c1-15(2,3)22-14(20)19-8-4-5-11(9-19)10-21-12-6-7-17-13(16)18-12/h6-7,11H,4-5,8-10H2,1-3H3/t11-/m0/s1
InChIKeyZYKKASXTRMKKMA-NSHDSACASA-N
XLogP3.16
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 ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3S)-3-[3-(2-chloropyrimidin-4-yl)oxypropyl]piperidine-1-carboxylate
CID 97172013
tert-butyl (3S)-3-[(5-methyl-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 86317858
tert-butyl (3S)-3-[[(2-chloropyrimidin-4-yl)methylamino]methyl]piperidine-1-carboxylate
CID 97172343
tert-butyl 3-[2-[(2-chloropyrimidin-4-yl)methoxy]ethyl]piperidine-1-carboxylate
CID 71631096
tert-butyl (3S)-3-[(5-amino-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 127264139
tert-butyl (3S)-3-[(5-bromo-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 86334008
tert-butyl 3-[[4-(ethylamino)pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate
CID 71302713
tert-butyl (3S)-3-(2-chloropyrimidin-4-yl)sulfonylpiperidine-1-carboxylate
CID 97171838
tert-butyl (3R)-3-(phenoxymethyl)piperidine-1-carboxylate
CID 68644853
tert-butyl 3-[(5-bromopyrazin-2-yl)oxymethyl]piperidine-1-carboxylate
CID 167713477
tert-butyl (3R)-3-[(4-chloro-5-methylpyrimidin-2-yl)oxymethyl]piperidine-1-carboxylate
CID 97176747
tert-butyl (3S)-3-[(3-methylpyrazin-2-yl)oxymethyl]piperidine-1-carboxylate
CID 95731970

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(2-chloropyrimidin-4-yl)oxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(2-chloropyrimidin-4-yl)oxymethyl]piperidine-1-carboxylate (CID 97172386) is tert-butyl (3S)-3-[(2-chloropyrimidin-4-yl)oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(2-chloropyrimidin-4-yl)oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(2-chloropyrimidin-4-yl)oxymethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](COc2ccnc(Cl)n2)C1.
What is the InChIKey of tert-butyl (3S)-3-[(2-chloropyrimidin-4-yl)oxymethyl]piperidine-1-carboxylate?
The InChIKey is ZYKKASXTRMKKMA-NSHDSACASA-N. The full InChI is InChI=1S/C15H22ClN3O3/c1-15(2,3)22-14(20)19-8-4-5-11(9-19)10-21-12-6-7-17-13(16)18-12/h6-7,11H,4-5,8-10H2,1-3H3/t11-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(2-chloropyrimidin-4-yl)oxymethyl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[(2-chloropyrimidin-4-yl)oxymethyl]piperidine-1-carboxylate has a molecular weight of 327.81 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(2-chloropyrimidin-4-yl)oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 97172386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).