tert-butyl (3R)-3-methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazine-1-carboxylate

C24H39N3O3 — CID 86640183

IUPACtert-butyl (3R)-3-methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ccc(OCCCN2CCCCC2)cc1
InChIInChI=1S/C24H39N3O3/c1-20-19-26(23(28)30-24(2,3)4)16-17-27(20)21-9-11-22(12-10-21)29-18-8-15-25-13-6-5-7-14-25/h9-12,20H,5-8,13-19H2,1-4H3/t20-/m1/s1
InChIKeyQZFSEQLSWCQZPW-HXUWFJFHSA-N
MW417.59 g/mol
LogP4.39
Rot. Bonds6

About tert-butyl (3R)-3-methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazine-1-carboxylate

tert-butyl (3R)-3-methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazine-1-carboxylate (PubChem CID 86640183) has the molecular formula C24H39N3O3 and a molecular weight of 417.59 g/mol. Its IUPAC name is tert-butyl (3R)-3-methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazine-1-carboxylate
PubChem CID86640183
Molecular FormulaC24H39N3O3
Molecular Weight417.59 g/mol
Exact Mass417.30
IUPAC Nametert-butyl (3R)-3-methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ccc(OCCCN2CCCCC2)cc1
InChIInChI=1S/C24H39N3O3/c1-20-19-26(23(28)30-24(2,3)4)16-17-27(20)21-9-11-22(12-10-21)29-18-8-15-25-13-6-5-7-14-25/h9-12,20H,5-8,13-19H2,1-4H3/t20-/m1/s1
InChIKeyQZFSEQLSWCQZPW-HXUWFJFHSA-N
XLogP4.39
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.59
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (3R)-3-methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-methyl-4-(4-methylphenyl)piperazine-1-carboxylate
CID 59853726
tert-butyl 4-(4-aminophenyl)-3-methylpiperazine-1-carboxylate
CID 22633057
[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 10320792
tert-butyl (1S)-5-[4-(3-piperidin-1-ylpropoxy)benzoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 58610730
tert-butyl 3-methyl-4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 59793643
tert-butyl 3-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazine-1-carbonyl]azetidine-1-carboxylate
CID 18540093
tert-butyl 2,2,3,3,7,7-hexadeuterio-4-[4-(3-piperidin-1-ylpropoxy)benzoyl]-1,4-diazepane-1-carboxylate
CID 90928404
tert-butyl 4-(6-bromo-3-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 154726838
tert-butyl (3S)-3-methyl-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazine-1-carboxylate
CID 124559663
tert-butyl 5-methyl-2,4-dioxo-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]-1,3-diazinane-1-carboxylate
CID 118987596
(3S)-4-[4-(2-methoxyethoxy)phenyl]-3-methylpiperazine-1-carboxylic acid
CID 166759000
tert-butyl 3-methyl-4-[4-(2-morpholin-4-ylethoxy)-2-pyridinyl]piperazine-1-carboxylate
CID 118555257

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazine-1-carboxylate (CID 86640183) is tert-butyl (3R)-3-methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazine-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ccc(OCCCN2CCCCC2)cc1.
What is the InChIKey of tert-butyl (3R)-3-methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazine-1-carboxylate?
The InChIKey is QZFSEQLSWCQZPW-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H39N3O3/c1-20-19-26(23(28)30-24(2,3)4)16-17-27(20)21-9-11-22(12-10-21)29-18-8-15-25-13-6-5-7-14-25/h9-12,20H,5-8,13-19H2,1-4H3/t20-/m1/s1.
What are the key properties of tert-butyl (3R)-3-methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazine-1-carboxylate?
tert-butyl (3R)-3-methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazine-1-carboxylate has a molecular weight of 417.59 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 86640183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).