tert-butyl (3R)-4-[(1R)-1-(6-fluoro-3-pyridinyl)ethyl]-3-methylpiperazine-1-carboxylate

C17H26FN3O2 — CID 141289495

IUPACtert-butyl (3R)-4-[(1R)-1-(6-fluoro-3-pyridinyl)ethyl]-3-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1[C@H](C)c1ccc(F)nc1
InChIInChI=1S/C17H26FN3O2/c1-12-11-20(16(22)23-17(3,4)5)8-9-21(12)13(2)14-6-7-15(18)19-10-14/h6-7,10,12-13H,8-9,11H2,1-5H3/t12-,13-/m1/s1
InChIKeyROAPWLDYMROUGR-CHWSQXEVSA-N
MW323.41 g/mol
LogP3.22
Rot. Bonds2

About tert-butyl (3R)-4-[(1R)-1-(6-fluoro-3-pyridinyl)ethyl]-3-methylpiperazine-1-carboxylate

tert-butyl (3R)-4-[(1R)-1-(6-fluoro-3-pyridinyl)ethyl]-3-methylpiperazine-1-carboxylate (PubChem CID 141289495) has the molecular formula C17H26FN3O2 and a molecular weight of 323.41 g/mol. Its IUPAC name is tert-butyl (3R)-4-[(1R)-1-(6-fluoro-3-pyridinyl)ethyl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-4-[(1R)-1-(6-fluoro-3-pyridinyl)ethyl]-3-methylpiperazine-1-carboxylate
PubChem CID141289495
Molecular FormulaC17H26FN3O2
Molecular Weight323.41 g/mol
Exact Mass323.20
IUPAC Nametert-butyl (3R)-4-[(1R)-1-(6-fluoro-3-pyridinyl)ethyl]-3-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1[C@H](C)c1ccc(F)nc1
InChIInChI=1S/C17H26FN3O2/c1-12-11-20(16(22)23-17(3,4)5)8-9-21(12)13(2)14-6-7-15(18)19-10-14/h6-7,10,12-13H,8-9,11H2,1-5H3/t12-,13-/m1/s1
InChIKeyROAPWLDYMROUGR-CHWSQXEVSA-N
XLogP3.22
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3R)-3-methyl-4-[(1R)-1-pyrazin-2-ylethyl]piperazine-1-carboxylate
CID 129460598
tert-butyl (3S)-3-methyl-4-[(1R)-1-pyrazin-2-ylethyl]piperazine-1-carboxylate
CID 98084329
tert-butyl (3R)-3-methyl-4-[(1R)-1-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate
CID 129460354
tert-butyl 3-(6-fluoro-3-pyridinyl)pyrrolidine-1-carboxylate
CID 146204566
tert-butyl 4-[(3R)-4-[(1S)-1-(4-bromophenyl)ethyl]-3-methylpiperazin-1-yl]piperidine-1-carboxylate
CID 15407079
tert-butyl 4-[4-[1-(4-bromophenyl)ethyl]-3-methylpiperazin-1-yl]piperidine-1-carboxylate
CID 69207998
tert-butyl (3S)-3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 167442298
tert-butyl (3R)-4-[(6-chloro-3-pyridinyl)methyl]-3-methylpiperazine-1-carboxylate
CID 86329298
tert-butyl (3S)-3-methyl-4-pyrimidin-2-ylpiperazine-1-carboxylate
CID 95247753
tert-butyl 4-[bis(4-fluorophenyl)methyl]-3-ethylpiperazine-1-carboxylate
CID 175111260
tert-butyl 4-[5-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 67284193
tert-butyl 4-(6-bromo-3-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 154726838

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-[(1R)-1-(6-fluoro-3-pyridinyl)ethyl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-4-[(1R)-1-(6-fluoro-3-pyridinyl)ethyl]-3-methylpiperazine-1-carboxylate (CID 141289495) is tert-butyl (3R)-4-[(1R)-1-(6-fluoro-3-pyridinyl)ethyl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-4-[(1R)-1-(6-fluoro-3-pyridinyl)ethyl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-4-[(1R)-1-(6-fluoro-3-pyridinyl)ethyl]-3-methylpiperazine-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1[C@H](C)c1ccc(F)nc1.
What is the InChIKey of tert-butyl (3R)-4-[(1R)-1-(6-fluoro-3-pyridinyl)ethyl]-3-methylpiperazine-1-carboxylate?
The InChIKey is ROAPWLDYMROUGR-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H26FN3O2/c1-12-11-20(16(22)23-17(3,4)5)8-9-21(12)13(2)14-6-7-15(18)19-10-14/h6-7,10,12-13H,8-9,11H2,1-5H3/t12-,13-/m1/s1.
What are the key properties of tert-butyl (3R)-4-[(1R)-1-(6-fluoro-3-pyridinyl)ethyl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3R)-4-[(1R)-1-(6-fluoro-3-pyridinyl)ethyl]-3-methylpiperazine-1-carboxylate has a molecular weight of 323.41 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-[(1R)-1-(6-fluoro-3-pyridinyl)ethyl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 141289495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).