tert-butyl (3S,4S)-4-(3,5-dimethylphenyl)-3-hydroxypiperidine-1-carboxylate

C18H27NO3 — CID 95566713

IUPACtert-butyl (3S,4S)-4-(3,5-dimethylphenyl)-3-hydroxypiperidine-1-carboxylate
SMILESCc1cc(C)cc([C@@H]2CCN(C(=O)OC(C)(C)C)C[C@H]2O)c1
InChIInChI=1S/C18H27NO3/c1-12-8-13(2)10-14(9-12)15-6-7-19(11-16(15)20)17(21)22-18(3,4)5/h8-10,15-16,20H,6-7,11H2,1-5H3/t15-,16+/m0/s1
InChIKeyKHMGZNIRQIAIRT-JKSUJKDBSA-N
MW305.42 g/mol
LogP3.39
Rot. Bonds1

About tert-butyl (3S,4S)-4-(3,5-dimethylphenyl)-3-hydroxypiperidine-1-carboxylate

tert-butyl (3S,4S)-4-(3,5-dimethylphenyl)-3-hydroxypiperidine-1-carboxylate (PubChem CID 95566713) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is tert-butyl (3S,4S)-4-(3,5-dimethylphenyl)-3-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-4-(3,5-dimethylphenyl)-3-hydroxypiperidine-1-carboxylate
PubChem CID95566713
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Nametert-butyl (3S,4S)-4-(3,5-dimethylphenyl)-3-hydroxypiperidine-1-carboxylate
SMILESCc1cc(C)cc([C@@H]2CCN(C(=O)OC(C)(C)C)C[C@H]2O)c1
InChIInChI=1S/C18H27NO3/c1-12-8-13(2)10-14(9-12)15-6-7-19(11-16(15)20)17(21)22-18(3,4)5/h8-10,15-16,20H,6-7,11H2,1-5H3/t15-,16+/m0/s1
InChIKeyKHMGZNIRQIAIRT-JKSUJKDBSA-N
XLogP3.39
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3R,4S)-3-amino-4-(3,5-dimethylphenyl)piperidine-1-carboxylate
CID 95566717
tert-butyl (3S,4S)-3-amino-4-(3,5-dimethylphenyl)piperidine-1-carboxylate
CID 95566719
tert-butyl 4-(3,5-difluorophenyl)-3-hydroxypiperidine-1-carboxylate
CID 54596029
tert-butyl 4-(3-bromo-5-methylphenyl)-3-methylpiperidine-1-carboxylate
CID 172993588
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 3-hydroxy-4-(2-methylsulfanylpyrimidin-5-yl)piperidine-1-carboxylate
CID 90761230
tert-butyl (3R,4S)-4-(2,6-dimethylphenyl)-3-hydroxypiperidine-1-carboxylate
CID 95566624
tert-butyl (3S,4R)-3-hydroxy-4-(2-methylphenyl)piperidine-1-carboxylate
CID 95566698
tert-butyl (3S,4S)-4-(4-ethoxyphenyl)-3-hydroxypiperidine-1-carboxylate
CID 95566636
tert-butyl (3S,4S)-4-[4-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxypiperidine-1-carboxylate
CID 95566722
tert-butyl 3-(3-bromo-5-methylphenyl)pyrrolidine-1-carboxylate
CID 169498844

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-4-(3,5-dimethylphenyl)-3-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-4-(3,5-dimethylphenyl)-3-hydroxypiperidine-1-carboxylate (CID 95566713) is tert-butyl (3S,4S)-4-(3,5-dimethylphenyl)-3-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-4-(3,5-dimethylphenyl)-3-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-4-(3,5-dimethylphenyl)-3-hydroxypiperidine-1-carboxylate is Cc1cc(C)cc([C@@H]2CCN(C(=O)OC(C)(C)C)C[C@H]2O)c1.
What is the InChIKey of tert-butyl (3S,4S)-4-(3,5-dimethylphenyl)-3-hydroxypiperidine-1-carboxylate?
The InChIKey is KHMGZNIRQIAIRT-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H27NO3/c1-12-8-13(2)10-14(9-12)15-6-7-19(11-16(15)20)17(21)22-18(3,4)5/h8-10,15-16,20H,6-7,11H2,1-5H3/t15-,16+/m0/s1.
What are the key properties of tert-butyl (3S,4S)-4-(3,5-dimethylphenyl)-3-hydroxypiperidine-1-carboxylate?
tert-butyl (3S,4S)-4-(3,5-dimethylphenyl)-3-hydroxypiperidine-1-carboxylate has a molecular weight of 305.42 g/mol, XLogP of 3.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-4-(3,5-dimethylphenyl)-3-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 95566713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).