tert-butyl (3S,4S)-4-(4-ethoxyphenyl)-3-hydroxypiperidine-1-carboxylate

C18H27NO4 — CID 95566636

IUPACtert-butyl (3S,4S)-4-(4-ethoxyphenyl)-3-hydroxypiperidine-1-carboxylate
SMILESCCOc1ccc([C@@H]2CCN(C(=O)OC(C)(C)C)C[C@H]2O)cc1
InChIInChI=1S/C18H27NO4/c1-5-22-14-8-6-13(7-9-14)15-10-11-19(12-16(15)20)17(21)23-18(2,3)4/h6-9,15-16,20H,5,10-12H2,1-4H3/t15-,16+/m0/s1
InChIKeyZXNSWNJZNTTWGR-JKSUJKDBSA-N
MW321.42 g/mol
LogP3.17
Rot. Bonds3

About tert-butyl (3S,4S)-4-(4-ethoxyphenyl)-3-hydroxypiperidine-1-carboxylate

tert-butyl (3S,4S)-4-(4-ethoxyphenyl)-3-hydroxypiperidine-1-carboxylate (PubChem CID 95566636) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is tert-butyl (3S,4S)-4-(4-ethoxyphenyl)-3-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-4-(4-ethoxyphenyl)-3-hydroxypiperidine-1-carboxylate
PubChem CID95566636
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Nametert-butyl (3S,4S)-4-(4-ethoxyphenyl)-3-hydroxypiperidine-1-carboxylate
SMILESCCOc1ccc([C@@H]2CCN(C(=O)OC(C)(C)C)C[C@H]2O)cc1
InChIInChI=1S/C18H27NO4/c1-5-22-14-8-6-13(7-9-14)15-10-11-19(12-16(15)20)17(21)23-18(2,3)4/h6-9,15-16,20H,5,10-12H2,1-4H3/t15-,16+/m0/s1
InChIKeyZXNSWNJZNTTWGR-JKSUJKDBSA-N
XLogP3.17
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3R,4R)-3-hydroxy-4-(4-phenylmethoxyphenyl)piperidine-1-carboxylate
CID 52910991
tert-butyl 3-hydroxy-4-[4-(oxiran-2-ylmethoxy)phenyl]piperidine-1-carboxylate
CID 139787582
tert-butyl (3S,4R)-4-(4-butoxyphenyl)-3-fluoropiperidine-1-carboxylate
CID 118221140
tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-ethoxyphenyl)piperidine-1-carboxylate
CID 175678871
tert-butyl 3-hydroxy-4-[4-[(3-phenyl-1,2-oxazol-5-yl)methoxy]phenyl]piperidine-1-carboxylate
CID 54505547
tert-butyl 4-(3,4-difluorophenyl)-3-hydroxypiperidine-1-carboxylate
CID 54596037
tert-butyl 4-(furan-3-yl)-3-hydroxypiperidine-1-carboxylate
CID 59674744
tert-butyl (3S,4S)-4-(3,5-dimethylphenyl)-3-hydroxypiperidine-1-carboxylate
CID 95566713
tert-butyl 4-(3,5-difluorophenyl)-3-hydroxypiperidine-1-carboxylate
CID 54596029
tert-butyl (3S,4R)-3-amino-4-(4-methoxyphenyl)piperidine-1-carboxylate
CID 39872159
tert-butyl (4R)-3-(methoxymethyl)-4-(4-methoxyphenyl)piperidine-1-carboxylate
CID 145270473
tert-butyl (3R,4R)-3-hydroxy-4-(6-phenylmethoxy-3-pyridinyl)piperidine-1-carboxylate
CID 58298357

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-4-(4-ethoxyphenyl)-3-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-4-(4-ethoxyphenyl)-3-hydroxypiperidine-1-carboxylate (CID 95566636) is tert-butyl (3S,4S)-4-(4-ethoxyphenyl)-3-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-4-(4-ethoxyphenyl)-3-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-4-(4-ethoxyphenyl)-3-hydroxypiperidine-1-carboxylate is CCOc1ccc([C@@H]2CCN(C(=O)OC(C)(C)C)C[C@H]2O)cc1.
What is the InChIKey of tert-butyl (3S,4S)-4-(4-ethoxyphenyl)-3-hydroxypiperidine-1-carboxylate?
The InChIKey is ZXNSWNJZNTTWGR-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H27NO4/c1-5-22-14-8-6-13(7-9-14)15-10-11-19(12-16(15)20)17(21)23-18(2,3)4/h6-9,15-16,20H,5,10-12H2,1-4H3/t15-,16+/m0/s1.
What are the key properties of tert-butyl (3S,4S)-4-(4-ethoxyphenyl)-3-hydroxypiperidine-1-carboxylate?
tert-butyl (3S,4S)-4-(4-ethoxyphenyl)-3-hydroxypiperidine-1-carboxylate has a molecular weight of 321.42 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-4-(4-ethoxyphenyl)-3-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 95566636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).