tert-butyl (2R,5R)-2-(cyclohexa-1,5-dien-1-ylmethyl)-5-hydroxypiperidine-1-carboxylate

C17H27NO3 — CID 145323979

IUPACtert-butyl (2R,5R)-2-(cyclohexa-1,5-dien-1-ylmethyl)-5-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)CC[C@@H]1CC1=CCCC=C1
InChIInChI=1S/C17H27NO3/c1-17(2,3)21-16(20)18-12-15(19)10-9-14(18)11-13-7-5-4-6-8-13/h5,7-8,14-15,19H,4,6,9-12H2,1-3H3/t14-,15-/m1/s1
InChIKeyDABFGTXBVLAAHR-HUUCEWRRSA-N
MW293.41 g/mol
LogP3.41
Rot. Bonds2

About tert-butyl (2R,5R)-2-(cyclohexa-1,5-dien-1-ylmethyl)-5-hydroxypiperidine-1-carboxylate

tert-butyl (2R,5R)-2-(cyclohexa-1,5-dien-1-ylmethyl)-5-hydroxypiperidine-1-carboxylate (PubChem CID 145323979) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is tert-butyl (2R,5R)-2-(cyclohexa-1,5-dien-1-ylmethyl)-5-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5R)-2-(cyclohexa-1,5-dien-1-ylmethyl)-5-hydroxypiperidine-1-carboxylate
PubChem CID145323979
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Nametert-butyl (2R,5R)-2-(cyclohexa-1,5-dien-1-ylmethyl)-5-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)CC[C@@H]1CC1=CCCC=C1
InChIInChI=1S/C17H27NO3/c1-17(2,3)21-16(20)18-12-15(19)10-9-14(18)11-13-7-5-4-6-8-13/h5,7-8,14-15,19H,4,6,9-12H2,1-3H3/t14-,15-/m1/s1
InChIKeyDABFGTXBVLAAHR-HUUCEWRRSA-N
XLogP3.41
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5R)-2-(cyclohexa-1,5-dien-1-ylmethyl)-5-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5R)-2-(cyclohexa-1,5-dien-1-ylmethyl)-5-hydroxypiperidine-1-carboxylate (CID 145323979) is tert-butyl (2R,5R)-2-(cyclohexa-1,5-dien-1-ylmethyl)-5-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5R)-2-(cyclohexa-1,5-dien-1-ylmethyl)-5-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5R)-2-(cyclohexa-1,5-dien-1-ylmethyl)-5-hydroxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](O)CC[C@@H]1CC1=CCCC=C1.
What is the InChIKey of tert-butyl (2R,5R)-2-(cyclohexa-1,5-dien-1-ylmethyl)-5-hydroxypiperidine-1-carboxylate?
The InChIKey is DABFGTXBVLAAHR-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H27NO3/c1-17(2,3)21-16(20)18-12-15(19)10-9-14(18)11-13-7-5-4-6-8-13/h5,7-8,14-15,19H,4,6,9-12H2,1-3H3/t14-,15-/m1/s1.
What are the key properties of tert-butyl (2R,5R)-2-(cyclohexa-1,5-dien-1-ylmethyl)-5-hydroxypiperidine-1-carboxylate?
tert-butyl (2R,5R)-2-(cyclohexa-1,5-dien-1-ylmethyl)-5-hydroxypiperidine-1-carboxylate has a molecular weight of 293.41 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5R)-2-(cyclohexa-1,5-dien-1-ylmethyl)-5-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 145323979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).