tert-butyl (2S)-2-[3-(4-methylpyrimidin-2-yl)oxypropyl]piperidine-1-carboxylate

C18H29N3O3 — CID 97176825

IUPACtert-butyl (2S)-2-[3-(4-methylpyrimidin-2-yl)oxypropyl]piperidine-1-carboxylate
SMILESCc1ccnc(OCCC[C@@H]2CCCCN2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C18H29N3O3/c1-14-10-11-19-16(20-14)23-13-7-9-15-8-5-6-12-21(15)17(22)24-18(2,3)4/h10-11,15H,5-9,12-13H2,1-4H3/t15-/m0/s1
InChIKeyAXIADUAXUXHEHM-HNNXBMFYSA-N
MW335.45 g/mol
LogP3.73
Rot. Bonds5

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

tert-butyl (2S)-2-[3-(4-methylpyrimidin-2-yl)oxypropyl]piperidine-1-carboxylate (PubChem CID 97176825) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is tert-butyl (2S)-2-[3-(4-methylpyrimidin-2-yl)oxypropyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[3-(4-methylpyrimidin-2-yl)oxypropyl]piperidine-1-carboxylate
PubChem CID97176825
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Nametert-butyl (2S)-2-[3-(4-methylpyrimidin-2-yl)oxypropyl]piperidine-1-carboxylate
SMILESCc1ccnc(OCCC[C@@H]2CCCCN2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C18H29N3O3/c1-14-10-11-19-16(20-14)23-13-7-9-15-8-5-6-12-21(15)17(22)24-18(2,3)4/h10-11,15H,5-9,12-13H2,1-4H3/t15-/m0/s1
InChIKeyAXIADUAXUXHEHM-HNNXBMFYSA-N
XLogP3.73
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R)-2-[3-(4-methylpyrimidin-2-yl)oxypropyl]piperidine-1-carboxylate
CID 97176826
tert-butyl (2R)-2-[2-(4-chloropyrimidin-2-yl)oxyethyl]piperidine-1-carboxylate
CID 97173318
tert-butyl (2S)-2-[3-(2-methylsulfanylpyrimidin-4-yl)oxypropyl]piperidine-1-carboxylate
CID 97168445
tert-butyl (2R)-2-[3-(4-chloro-5-methylpyrimidin-2-yl)oxypropyl]piperidine-1-carboxylate
CID 97176764
tert-butyl (2S)-2-[2-(4-chloro-6-methylpyrimidin-2-yl)oxyethyl]piperidine-1-carboxylate
CID 97176326
tert-butyl (2R)-2-[3-(1,3-thiazol-2-yloxy)propyl]piperidine-1-carboxylate
CID 97173228
tert-butyl (2R)-2-[2-(2-chloropyrimidin-4-yl)oxyethyl]piperidine-1-carboxylate
CID 97173304
tert-butyl (2R)-2-[(4,6-dimethylpyrimidin-2-yl)oxymethyl]piperidine-1-carboxylate
CID 86329095
tert-butyl (2S)-2-[(4-chloropyrimidin-2-yl)oxymethyl]piperidine-1-carboxylate
CID 97173570
tert-butyl (2R)-2-[(4-chloropyrimidin-2-yl)oxymethyl]piperidine-1-carboxylate
CID 97173569
tert-butyl (2S)-2-(3-pyrazin-2-yloxypropyl)piperidine-1-carboxylate
CID 97173227
tert-butyl 2-[3-(2-oxo-2-pyridin-2-ylethoxy)propyl]piperidine-1-carboxylate
CID 71631587

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[3-(4-methylpyrimidin-2-yl)oxypropyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[3-(4-methylpyrimidin-2-yl)oxypropyl]piperidine-1-carboxylate (CID 97176825) is tert-butyl (2S)-2-[3-(4-methylpyrimidin-2-yl)oxypropyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[3-(4-methylpyrimidin-2-yl)oxypropyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[3-(4-methylpyrimidin-2-yl)oxypropyl]piperidine-1-carboxylate is Cc1ccnc(OCCC[C@@H]2CCCCN2C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl (2S)-2-[3-(4-methylpyrimidin-2-yl)oxypropyl]piperidine-1-carboxylate?
The InChIKey is AXIADUAXUXHEHM-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-14-10-11-19-16(20-14)23-13-7-9-15-8-5-6-12-21(15)17(22)24-18(2,3)4/h10-11,15H,5-9,12-13H2,1-4H3/t15-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[3-(4-methylpyrimidin-2-yl)oxypropyl]piperidine-1-carboxylate?
tert-butyl (2S)-2-[3-(4-methylpyrimidin-2-yl)oxypropyl]piperidine-1-carboxylate has a molecular weight of 335.45 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[3-(4-methylpyrimidin-2-yl)oxypropyl]piperidine-1-carboxylate is sourced from PubChem (CID 97176825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).