tert-butyl 4-[4-[(4-hydroxycyclohexyl)carbamoyl]phenyl]piperazine-1-carboxylate

C22H33N3O4 — CID 44564754

IUPACtert-butyl 4-[4-[(4-hydroxycyclohexyl)carbamoyl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)NC3CCC(O)CC3)cc2)CC1
InChIInChI=1S/C22H33N3O4/c1-22(2,3)29-21(28)25-14-12-24(13-15-25)18-8-4-16(5-9-18)20(27)23-17-6-10-19(26)11-7-17/h4-5,8-9,17,19,26H,6-7,10-15H2,1-3H3,(H,23,27)
InChIKeyKLUXSYQUVHQEFJ-UHFFFAOYSA-N
MW403.52 g/mol
LogP2.78
Rot. Bonds3

About tert-butyl 4-[4-[(4-hydroxycyclohexyl)carbamoyl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[(4-hydroxycyclohexyl)carbamoyl]phenyl]piperazine-1-carboxylate (PubChem CID 44564754) has the molecular formula C22H33N3O4 and a molecular weight of 403.52 g/mol. Its IUPAC name is tert-butyl 4-[4-[(4-hydroxycyclohexyl)carbamoyl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(4-hydroxycyclohexyl)carbamoyl]phenyl]piperazine-1-carboxylate
PubChem CID44564754
Molecular FormulaC22H33N3O4
Molecular Weight403.52 g/mol
Exact Mass403.25
IUPAC Nametert-butyl 4-[4-[(4-hydroxycyclohexyl)carbamoyl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)NC3CCC(O)CC3)cc2)CC1
InChIInChI=1S/C22H33N3O4/c1-22(2,3)29-21(28)25-14-12-24(13-15-25)18-8-4-16(5-9-18)20(27)23-17-6-10-19(26)11-7-17/h4-5,8-9,17,19,26H,6-7,10-15H2,1-3H3,(H,23,27)
InChIKeyKLUXSYQUVHQEFJ-UHFFFAOYSA-N
XLogP2.78
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(4-hydroxycyclohexyl)carbamoyl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(4-hydroxycyclohexyl)carbamoyl]phenyl]piperazine-1-carboxylate (CID 44564754) is tert-butyl 4-[4-[(4-hydroxycyclohexyl)carbamoyl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(4-hydroxycyclohexyl)carbamoyl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(4-hydroxycyclohexyl)carbamoyl]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)NC3CCC(O)CC3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[(4-hydroxycyclohexyl)carbamoyl]phenyl]piperazine-1-carboxylate?
The InChIKey is KLUXSYQUVHQEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O4/c1-22(2,3)29-21(28)25-14-12-24(13-15-25)18-8-4-16(5-9-18)20(27)23-17-6-10-19(26)11-7-17/h4-5,8-9,17,19,26H,6-7,10-15H2,1-3H3,(H,23,27).
What are the key properties of tert-butyl 4-[4-[(4-hydroxycyclohexyl)carbamoyl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[(4-hydroxycyclohexyl)carbamoyl]phenyl]piperazine-1-carboxylate has a molecular weight of 403.52 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(4-hydroxycyclohexyl)carbamoyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 44564754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).