tert-butyl 4-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]piperazine-1-carboxylate

C16H30N2O3 — CID 70028085

IUPACtert-butyl 4-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN([C@@H]2CCCC[C@@H]2CO)CC1
InChIInChI=1S/C16H30N2O3/c1-16(2,3)21-15(20)18-10-8-17(9-11-18)14-7-5-4-6-13(14)12-19/h13-14,19H,4-12H2,1-3H3/t13-,14-/m1/s1
InChIKeyCZJDKTUKPNZMQP-ZIAGYGMSSA-N
MW298.43 g/mol
LogP2.09
Rot. Bonds2

About tert-butyl 4-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]piperazine-1-carboxylate

tert-butyl 4-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]piperazine-1-carboxylate (PubChem CID 70028085) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is tert-butyl 4-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]piperazine-1-carboxylate
PubChem CID70028085
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Nametert-butyl 4-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN([C@@H]2CCCC[C@@H]2CO)CC1
InChIInChI=1S/C16H30N2O3/c1-16(2,3)21-15(20)18-10-8-17(9-11-18)14-7-5-4-6-13(14)12-19/h13-14,19H,4-12H2,1-3H3/t13-,14-/m1/s1
InChIKeyCZJDKTUKPNZMQP-ZIAGYGMSSA-N
XLogP2.09
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]piperazine-1-carboxylate (CID 70028085) is tert-butyl 4-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN([C@@H]2CCCC[C@@H]2CO)CC1.
What is the InChIKey of tert-butyl 4-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]piperazine-1-carboxylate?
The InChIKey is CZJDKTUKPNZMQP-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H30N2O3/c1-16(2,3)21-15(20)18-10-8-17(9-11-18)14-7-5-4-6-13(14)12-19/h13-14,19H,4-12H2,1-3H3/t13-,14-/m1/s1.
What are the key properties of tert-butyl 4-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]piperazine-1-carboxylate?
tert-butyl 4-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]piperazine-1-carboxylate has a molecular weight of 298.43 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]piperazine-1-carboxylate is sourced from PubChem (CID 70028085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).