tert-butyl (3S,4R)-4-[(6-chloro-3-pyridinyl)methyl]-3-hydroxypiperidine-1-carboxylate

C16H23ClN2O3 — CID 175662196

IUPACtert-butyl (3S,4R)-4-[(6-chloro-3-pyridinyl)methyl]-3-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Cc2ccc(Cl)nc2)[C@H](O)C1
InChIInChI=1S/C16H23ClN2O3/c1-16(2,3)22-15(21)19-7-6-12(13(20)10-19)8-11-4-5-14(17)18-9-11/h4-5,9,12-13,20H,6-8,10H2,1-3H3/t12-,13+/m0/s1
InChIKeySFMODENIIPZUFI-QWHCGFSZSA-N
MW326.82 g/mol
LogP2.90
Rot. Bonds2

About tert-butyl (3S,4R)-4-[(6-chloro-3-pyridinyl)methyl]-3-hydroxypiperidine-1-carboxylate

tert-butyl (3S,4R)-4-[(6-chloro-3-pyridinyl)methyl]-3-hydroxypiperidine-1-carboxylate (PubChem CID 175662196) has the molecular formula C16H23ClN2O3 and a molecular weight of 326.82 g/mol. Its IUPAC name is tert-butyl (3S,4R)-4-[(6-chloro-3-pyridinyl)methyl]-3-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-4-[(6-chloro-3-pyridinyl)methyl]-3-hydroxypiperidine-1-carboxylate
PubChem CID175662196
Molecular FormulaC16H23ClN2O3
Molecular Weight326.82 g/mol
Exact Mass326.14
IUPAC Nametert-butyl (3S,4R)-4-[(6-chloro-3-pyridinyl)methyl]-3-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Cc2ccc(Cl)nc2)[C@H](O)C1
InChIInChI=1S/C16H23ClN2O3/c1-16(2,3)22-15(21)19-7-6-12(13(20)10-19)8-11-4-5-14(17)18-9-11/h4-5,9,12-13,20H,6-8,10H2,1-3H3/t12-,13+/m0/s1
InChIKeySFMODENIIPZUFI-QWHCGFSZSA-N
XLogP2.90
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 52.90
H-Bond Donors ≤ 51
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 3-[(6-chloro-3-pyridinyl)methylsulfonyl]piperidine-1-carboxylate
CID 71630952
tert-butyl (3R)-3-[(6-chloro-3-pyridinyl)methylsulfinyl]pyrrolidine-1-carboxylate
CID 71629616
tert-butyl (3R)-3-[[(6-chloro-3-pyridinyl)methyl-methylamino]methyl]pyrrolidine-1-carboxylate
CID 97167658
tert-butyl (3R)-4-[(6-chloro-3-pyridinyl)methyl]-3-methylpiperazine-1-carboxylate
CID 86329298
tert-butyl 4-[[(6-chloro-3-pyridinyl)methyl-methylamino]methyl]piperidine-1-carboxylate
CID 71647875
tert-butyl 3-[(6-chloro-3-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 86696181
tert-butyl (3R)-3-[3-[(6-chloro-3-pyridinyl)methoxy]propyl]piperidine-1-carboxylate
CID 97172086
tert-butyl (3S)-3-[(6-methoxy-3-pyridinyl)methyl]pyrrolidine-1-carboxylate;sulfane
CID 161346804
tert-butyl (3R,4S)-4-benzyl-3-fluoropiperidine-1-carboxylate
CID 129389302
tert-butyl 4-amino-4-[(6-chloro-3-pyridinyl)methylcarbamoyl]piperidine-1-carboxylate
CID 89263780
tert-butyl 3-[(3-bromo-4-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate
CID 104928486
tert-butyl N-[(3R)-1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]carbamate
CID 71629138

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-4-[(6-chloro-3-pyridinyl)methyl]-3-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-4-[(6-chloro-3-pyridinyl)methyl]-3-hydroxypiperidine-1-carboxylate (CID 175662196) is tert-butyl (3S,4R)-4-[(6-chloro-3-pyridinyl)methyl]-3-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-4-[(6-chloro-3-pyridinyl)methyl]-3-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-4-[(6-chloro-3-pyridinyl)methyl]-3-hydroxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](Cc2ccc(Cl)nc2)[C@H](O)C1.
What is the InChIKey of tert-butyl (3S,4R)-4-[(6-chloro-3-pyridinyl)methyl]-3-hydroxypiperidine-1-carboxylate?
The InChIKey is SFMODENIIPZUFI-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H23ClN2O3/c1-16(2,3)22-15(21)19-7-6-12(13(20)10-19)8-11-4-5-14(17)18-9-11/h4-5,9,12-13,20H,6-8,10H2,1-3H3/t12-,13+/m0/s1.
What are the key properties of tert-butyl (3S,4R)-4-[(6-chloro-3-pyridinyl)methyl]-3-hydroxypiperidine-1-carboxylate?
tert-butyl (3S,4R)-4-[(6-chloro-3-pyridinyl)methyl]-3-hydroxypiperidine-1-carboxylate has a molecular weight of 326.82 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-4-[(6-chloro-3-pyridinyl)methyl]-3-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 175662196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).