tert-butyl (2R)-2-[3-(4-chloro-5-methylpyrimidin-2-yl)oxypropyl]piperidine-1-carboxylate

C18H28ClN3O3 — CID 97176764

IUPACtert-butyl (2R)-2-[3-(4-chloro-5-methylpyrimidin-2-yl)oxypropyl]piperidine-1-carboxylate
SMILESCc1cnc(OCCC[C@H]2CCCCN2C(=O)OC(C)(C)C)nc1Cl
InChIInChI=1S/C18H28ClN3O3/c1-13-12-20-16(21-15(13)19)24-11-7-9-14-8-5-6-10-22(14)17(23)25-18(2,3)4/h12,14H,5-11H2,1-4H3/t14-/m1/s1
InChIKeyRFMYSTPCJPJTBJ-CQSZACIVSA-N
MW369.89 g/mol
LogP4.39
Rot. Bonds5

About tert-butyl (2R)-2-[3-(4-chloro-5-methylpyrimidin-2-yl)oxypropyl]piperidine-1-carboxylate

tert-butyl (2R)-2-[3-(4-chloro-5-methylpyrimidin-2-yl)oxypropyl]piperidine-1-carboxylate (PubChem CID 97176764) has the molecular formula C18H28ClN3O3 and a molecular weight of 369.89 g/mol. Its IUPAC name is tert-butyl (2R)-2-[3-(4-chloro-5-methylpyrimidin-2-yl)oxypropyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[3-(4-chloro-5-methylpyrimidin-2-yl)oxypropyl]piperidine-1-carboxylate
PubChem CID97176764
Molecular FormulaC18H28ClN3O3
Molecular Weight369.89 g/mol
Exact Mass369.18
IUPAC Nametert-butyl (2R)-2-[3-(4-chloro-5-methylpyrimidin-2-yl)oxypropyl]piperidine-1-carboxylate
SMILESCc1cnc(OCCC[C@H]2CCCCN2C(=O)OC(C)(C)C)nc1Cl
InChIInChI=1S/C18H28ClN3O3/c1-13-12-20-16(21-15(13)19)24-11-7-9-14-8-5-6-10-22(14)17(23)25-18(2,3)4/h12,14H,5-11H2,1-4H3/t14-/m1/s1
InChIKeyRFMYSTPCJPJTBJ-CQSZACIVSA-N
XLogP4.39
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.89
LogP ≤ 54.39
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 (2S)-2-[3-(4-methylpyrimidin-2-yl)oxypropyl]piperidine-1-carboxylate
CID 97176825
tert-butyl (2R)-2-[2-(4-chloropyrimidin-2-yl)oxyethyl]piperidine-1-carboxylate
CID 97173318
tert-butyl (2S)-2-[2-(4-chloro-6-methylpyrimidin-2-yl)oxyethyl]piperidine-1-carboxylate
CID 97176326
tert-butyl (2S)-2-[3-[(3-chloropyrazin-2-yl)methoxy]propyl]piperidine-1-carboxylate
CID 97173295
tert-butyl (2S)-2-[(4-chloro-5-methylpyrimidin-2-yl)sulfanylmethyl]pyrrolidine-1-carboxylate
CID 97031973
tert-butyl (2S)-2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypropyl]piperidine-1-carboxylate
CID 99884443
tert-butyl (2S)-2-(3-pyrazin-2-yloxypropyl)piperidine-1-carboxylate
CID 97173227
tert-butyl (2S)-2-[3-(2-methylsulfanylpyrimidin-4-yl)oxypropyl]piperidine-1-carboxylate
CID 97168445
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 2-[2-(2-chloro-6-methylpyrimidin-4-yl)oxyethyl]piperidine-1-carboxylate
CID 71634410

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[3-(4-chloro-5-methylpyrimidin-2-yl)oxypropyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[3-(4-chloro-5-methylpyrimidin-2-yl)oxypropyl]piperidine-1-carboxylate (CID 97176764) is tert-butyl (2R)-2-[3-(4-chloro-5-methylpyrimidin-2-yl)oxypropyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[3-(4-chloro-5-methylpyrimidin-2-yl)oxypropyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[3-(4-chloro-5-methylpyrimidin-2-yl)oxypropyl]piperidine-1-carboxylate is Cc1cnc(OCCC[C@H]2CCCCN2C(=O)OC(C)(C)C)nc1Cl.
What is the InChIKey of tert-butyl (2R)-2-[3-(4-chloro-5-methylpyrimidin-2-yl)oxypropyl]piperidine-1-carboxylate?
The InChIKey is RFMYSTPCJPJTBJ-CQSZACIVSA-N. The full InChI is InChI=1S/C18H28ClN3O3/c1-13-12-20-16(21-15(13)19)24-11-7-9-14-8-5-6-10-22(14)17(23)25-18(2,3)4/h12,14H,5-11H2,1-4H3/t14-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[3-(4-chloro-5-methylpyrimidin-2-yl)oxypropyl]piperidine-1-carboxylate?
tert-butyl (2R)-2-[3-(4-chloro-5-methylpyrimidin-2-yl)oxypropyl]piperidine-1-carboxylate has a molecular weight of 369.89 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[3-(4-chloro-5-methylpyrimidin-2-yl)oxypropyl]piperidine-1-carboxylate is sourced from PubChem (CID 97176764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).