tert-butyl 4-[2-fluoro-4-(hydroxymethyl)cyclohexyl]piperazine-1-carboxylate

C16H29FN2O3 — CID 70981148

IUPACtert-butyl 4-[2-fluoro-4-(hydroxymethyl)cyclohexyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2CCC(CO)CC2F)CC1
InChIInChI=1S/C16H29FN2O3/c1-16(2,3)22-15(21)19-8-6-18(7-9-19)14-5-4-12(11-20)10-13(14)17/h12-14,20H,4-11H2,1-3H3
InChIKeySIIWWWAKGYQDKB-UHFFFAOYSA-N
MW316.42 g/mol
LogP2.04
Rot. Bonds2

About tert-butyl 4-[2-fluoro-4-(hydroxymethyl)cyclohexyl]piperazine-1-carboxylate

tert-butyl 4-[2-fluoro-4-(hydroxymethyl)cyclohexyl]piperazine-1-carboxylate (PubChem CID 70981148) has the molecular formula C16H29FN2O3 and a molecular weight of 316.42 g/mol. Its IUPAC name is tert-butyl 4-[2-fluoro-4-(hydroxymethyl)cyclohexyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-fluoro-4-(hydroxymethyl)cyclohexyl]piperazine-1-carboxylate
PubChem CID70981148
Molecular FormulaC16H29FN2O3
Molecular Weight316.42 g/mol
Exact Mass316.22
IUPAC Nametert-butyl 4-[2-fluoro-4-(hydroxymethyl)cyclohexyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2CCC(CO)CC2F)CC1
InChIInChI=1S/C16H29FN2O3/c1-16(2,3)22-15(21)19-8-6-18(7-9-19)14-5-4-12(11-20)10-13(14)17/h12-14,20H,4-11H2,1-3H3
InChIKeySIIWWWAKGYQDKB-UHFFFAOYSA-N
XLogP2.04
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-fluoro-4-(hydroxymethyl)cyclohexyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-fluoro-4-(hydroxymethyl)cyclohexyl]piperazine-1-carboxylate (CID 70981148) is tert-butyl 4-[2-fluoro-4-(hydroxymethyl)cyclohexyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-fluoro-4-(hydroxymethyl)cyclohexyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-fluoro-4-(hydroxymethyl)cyclohexyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C2CCC(CO)CC2F)CC1.
What is the InChIKey of tert-butyl 4-[2-fluoro-4-(hydroxymethyl)cyclohexyl]piperazine-1-carboxylate?
The InChIKey is SIIWWWAKGYQDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29FN2O3/c1-16(2,3)22-15(21)19-8-6-18(7-9-19)14-5-4-12(11-20)10-13(14)17/h12-14,20H,4-11H2,1-3H3.
What are the key properties of tert-butyl 4-[2-fluoro-4-(hydroxymethyl)cyclohexyl]piperazine-1-carboxylate?
tert-butyl 4-[2-fluoro-4-(hydroxymethyl)cyclohexyl]piperazine-1-carboxylate has a molecular weight of 316.42 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-fluoro-4-(hydroxymethyl)cyclohexyl]piperazine-1-carboxylate is sourced from PubChem (CID 70981148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).