tert-butyl 3-(hydroxymethyl)-4-(4-phenylmethoxyphenyl)piperazine-1-carboxylate

C23H30N2O4 — CID 166525697

IUPACtert-butyl 3-(hydroxymethyl)-4-(4-phenylmethoxyphenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(OCc3ccccc3)cc2)C(CO)C1
InChIInChI=1S/C23H30N2O4/c1-23(2,3)29-22(27)24-13-14-25(20(15-24)16-26)19-9-11-21(12-10-19)28-17-18-7-5-4-6-8-18/h4-12,20,26H,13-17H2,1-3H3
InChIKeyHWQNYEROSCHJDL-UHFFFAOYSA-N
MW398.50 g/mol
LogP3.68
Rot. Bonds5

About tert-butyl 3-(hydroxymethyl)-4-(4-phenylmethoxyphenyl)piperazine-1-carboxylate

tert-butyl 3-(hydroxymethyl)-4-(4-phenylmethoxyphenyl)piperazine-1-carboxylate (PubChem CID 166525697) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is tert-butyl 3-(hydroxymethyl)-4-(4-phenylmethoxyphenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(hydroxymethyl)-4-(4-phenylmethoxyphenyl)piperazine-1-carboxylate
PubChem CID166525697
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Nametert-butyl 3-(hydroxymethyl)-4-(4-phenylmethoxyphenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(OCc3ccccc3)cc2)C(CO)C1
InChIInChI=1S/C23H30N2O4/c1-23(2,3)29-22(27)24-13-14-25(20(15-24)16-26)19-9-11-21(12-10-19)28-17-18-7-5-4-6-8-18/h4-12,20,26H,13-17H2,1-3H3
InChIKeyHWQNYEROSCHJDL-UHFFFAOYSA-N
XLogP3.68
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(hydroxymethyl)-4-(4-methoxyphenyl)piperazine-1-carboxylate
CID 129053905
tert-butyl (3R,4R)-3-hydroxy-4-(4-phenylmethoxyphenyl)piperidine-1-carboxylate
CID 52910991
tert-butyl (1S,4S)-5-(4-phenylmethoxyphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 166525680
tert-butyl 3-(4-phenylmethoxybenzoyl)azetidine-1-carboxylate
CID 71014923
tert-butyl 3-(4-phenylmethoxybenzoyl)piperidine-1-carboxylate
CID 164888367
4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(4-methylphenoxy)ethyl]piperazine-1,4-dicarboxylate
CID 70281069
tert-butyl (2S)-2-[(4-phenylmethoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 68999596
tert-butyl (3S)-3-[(5-phenylmethoxy-2-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 134579999
tert-butyl (3S)-3-methyl-4-(6-phenylmethoxypyridazin-3-yl)piperazine-1-carboxylate
CID 178116354
tert-butyl 4-methoxy-4-(4-phenylmethoxyphenyl)piperidine-1-carboxylate
CID 163247926
tert-butyl 3-[2,4-bis(phenylmethoxy)phenyl]azetidine-1-carboxylate
CID 67423451
tert-butyl 4-hydroxy-3-(2-oxo-4-phenylmethoxy-1-pyridinyl)piperidine-1-carboxylate
CID 54475582

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(hydroxymethyl)-4-(4-phenylmethoxyphenyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-(hydroxymethyl)-4-(4-phenylmethoxyphenyl)piperazine-1-carboxylate (CID 166525697) is tert-butyl 3-(hydroxymethyl)-4-(4-phenylmethoxyphenyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(hydroxymethyl)-4-(4-phenylmethoxyphenyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(hydroxymethyl)-4-(4-phenylmethoxyphenyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(OCc3ccccc3)cc2)C(CO)C1.
What is the InChIKey of tert-butyl 3-(hydroxymethyl)-4-(4-phenylmethoxyphenyl)piperazine-1-carboxylate?
The InChIKey is HWQNYEROSCHJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-23(2,3)29-22(27)24-13-14-25(20(15-24)16-26)19-9-11-21(12-10-19)28-17-18-7-5-4-6-8-18/h4-12,20,26H,13-17H2,1-3H3.
What are the key properties of tert-butyl 3-(hydroxymethyl)-4-(4-phenylmethoxyphenyl)piperazine-1-carboxylate?
tert-butyl 3-(hydroxymethyl)-4-(4-phenylmethoxyphenyl)piperazine-1-carboxylate has a molecular weight of 398.50 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(hydroxymethyl)-4-(4-phenylmethoxyphenyl)piperazine-1-carboxylate is sourced from PubChem (CID 166525697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).