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

C17H26ClN3O3 — CID 97172013

IUPACtert-butyl (3S)-3-[3-(2-chloropyrimidin-4-yl)oxypropyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](CCCOc2ccnc(Cl)n2)C1
InChIInChI=1S/C17H26ClN3O3/c1-17(2,3)24-16(22)21-10-4-6-13(12-21)7-5-11-23-14-8-9-19-15(18)20-14/h8-9,13H,4-7,10-12H2,1-3H3/t13-/m0/s1
InChIKeyKIBIOHKITXSONA-ZDUSSCGKSA-N
MW355.87 g/mol
LogP3.94
Rot. Bonds5

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

tert-butyl (3S)-3-[3-(2-chloropyrimidin-4-yl)oxypropyl]piperidine-1-carboxylate (PubChem CID 97172013) has the molecular formula C17H26ClN3O3 and a molecular weight of 355.87 g/mol. Its IUPAC name is tert-butyl (3S)-3-[3-(2-chloropyrimidin-4-yl)oxypropyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[3-(2-chloropyrimidin-4-yl)oxypropyl]piperidine-1-carboxylate
PubChem CID97172013
Molecular FormulaC17H26ClN3O3
Molecular Weight355.87 g/mol
Exact Mass355.17
IUPAC Nametert-butyl (3S)-3-[3-(2-chloropyrimidin-4-yl)oxypropyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](CCCOc2ccnc(Cl)n2)C1
InChIInChI=1S/C17H26ClN3O3/c1-17(2,3)24-16(22)21-10-4-6-13(12-21)7-5-11-23-14-8-9-19-15(18)20-14/h8-9,13H,4-7,10-12H2,1-3H3/t13-/m0/s1
InChIKeyKIBIOHKITXSONA-ZDUSSCGKSA-N
XLogP3.94
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.87
LogP ≤ 53.94
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 (3S)-3-[(2-chloropyrimidin-4-yl)oxymethyl]piperidine-1-carboxylate
CID 97172386
tert-butyl 3-(3-pyridin-2-yloxypropyl)piperidine-1-carboxylate
CID 71631003
tert-butyl 3-[2-[(2-chloropyrimidin-4-yl)methoxy]ethyl]piperidine-1-carboxylate
CID 71631096
tert-butyl 3-[3-(6-chloropyrimidin-4-yl)oxypropyl]piperidine-1-carboxylate
CID 71631010
tert-butyl (3R)-3-[3-[(4-cyano-2-pyridinyl)oxy]propyl]piperidine-1-carboxylate
CID 97172024
tert-butyl (3S)-3-[3-(5-chloropyrimidin-2-yl)oxypropyl]piperidine-1-carboxylate
CID 97172021
tert-butyl (3S)-3-[[(2-chloropyrimidin-4-yl)methylamino]methyl]piperidine-1-carboxylate
CID 97172343
tert-butyl (3S)-3-[3-[(3-hydroxy-2-pyridinyl)oxy]propyl]piperidine-1-carboxylate
CID 97172035
tert-butyl (3R)-3-[3-[(6-chloro-3-pyridinyl)methoxy]propyl]piperidine-1-carboxylate
CID 97172086
tert-butyl (3R)-3-[2-[(5-methyl-2-pyridinyl)oxy]ethyl]piperidine-1-carboxylate
CID 97176758
tert-butyl (2R)-2-[2-(2-chloropyrimidin-4-yl)oxyethyl]piperidine-1-carboxylate
CID 97173304
tert-butyl (3R)-3-[3-(3-ethoxyquinoxalin-2-yl)oxypropyl]piperidine-1-carboxylate
CID 97177775

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[3-(2-chloropyrimidin-4-yl)oxypropyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[3-(2-chloropyrimidin-4-yl)oxypropyl]piperidine-1-carboxylate (CID 97172013) is tert-butyl (3S)-3-[3-(2-chloropyrimidin-4-yl)oxypropyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[3-(2-chloropyrimidin-4-yl)oxypropyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[3-(2-chloropyrimidin-4-yl)oxypropyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](CCCOc2ccnc(Cl)n2)C1.
What is the InChIKey of tert-butyl (3S)-3-[3-(2-chloropyrimidin-4-yl)oxypropyl]piperidine-1-carboxylate?
The InChIKey is KIBIOHKITXSONA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H26ClN3O3/c1-17(2,3)24-16(22)21-10-4-6-13(12-21)7-5-11-23-14-8-9-19-15(18)20-14/h8-9,13H,4-7,10-12H2,1-3H3/t13-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[3-(2-chloropyrimidin-4-yl)oxypropyl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[3-(2-chloropyrimidin-4-yl)oxypropyl]piperidine-1-carboxylate has a molecular weight of 355.87 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[3-(2-chloropyrimidin-4-yl)oxypropyl]piperidine-1-carboxylate is sourced from PubChem (CID 97172013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).