tert-butyl 3-[[[3-(3-hydroxypropoxy)-4-methoxybenzoyl]-propan-2-ylamino]methyl]-5-(propan-2-ylcarbamoyloxymethyl)piperidine-1-carboxylate

C30H49N3O8 — CID 163987588

IUPACtert-butyl 3-[[[3-(3-hydroxypropoxy)-4-methoxybenzoyl]-propan-2-ylamino]methyl]-5-(propan-2-ylcarbamoyloxymethyl)piperidine-1-carboxylate
SMILESCOc1ccc(C(=O)N(CC2CC(COC(=O)NC(C)C)CN(C(=O)OC(C)(C)C)C2)C(C)C)cc1OCCCO
InChIInChI=1S/C30H49N3O8/c1-20(2)31-28(36)40-19-23-14-22(16-32(17-23)29(37)41-30(5,6)7)18-33(21(3)4)27(35)24-10-11-25(38-8)26(15-24)39-13-9-12-34/h10-11,15,20-23,34H,9,12-14,16-19H2,1-8H3,(H,31,36)
InChIKeyTXSJSNBSIYELDA-UHFFFAOYSA-N
MW579.74 g/mol
LogP4.31
Rot. Bonds12

About tert-butyl 3-[[[3-(3-hydroxypropoxy)-4-methoxybenzoyl]-propan-2-ylamino]methyl]-5-(propan-2-ylcarbamoyloxymethyl)piperidine-1-carboxylate

tert-butyl 3-[[[3-(3-hydroxypropoxy)-4-methoxybenzoyl]-propan-2-ylamino]methyl]-5-(propan-2-ylcarbamoyloxymethyl)piperidine-1-carboxylate (PubChem CID 163987588) has the molecular formula C30H49N3O8 and a molecular weight of 579.74 g/mol. Its IUPAC name is tert-butyl 3-[[[3-(3-hydroxypropoxy)-4-methoxybenzoyl]-propan-2-ylamino]methyl]-5-(propan-2-ylcarbamoyloxymethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[[3-(3-hydroxypropoxy)-4-methoxybenzoyl]-propan-2-ylamino]methyl]-5-(propan-2-ylcarbamoyloxymethyl)piperidine-1-carboxylate
PubChem CID163987588
Molecular FormulaC30H49N3O8
Molecular Weight579.74 g/mol
Exact Mass579.35
IUPAC Nametert-butyl 3-[[[3-(3-hydroxypropoxy)-4-methoxybenzoyl]-propan-2-ylamino]methyl]-5-(propan-2-ylcarbamoyloxymethyl)piperidine-1-carboxylate
SMILESCOc1ccc(C(=O)N(CC2CC(COC(=O)NC(C)C)CN(C(=O)OC(C)(C)C)C2)C(C)C)cc1OCCCO
InChIInChI=1S/C30H49N3O8/c1-20(2)31-28(36)40-19-23-14-22(16-32(17-23)29(37)41-30(5,6)7)18-33(21(3)4)27(35)24-10-11-25(38-8)26(15-24)39-13-9-12-34/h10-11,15,20-23,34H,9,12-14,16-19H2,1-8H3,(H,31,36)
InChIKeyTXSJSNBSIYELDA-UHFFFAOYSA-N
XLogP4.31
TPSA126.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.74
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl 3-[[[3-(3-hydroxypropoxy)-4-methoxybenzoyl]-propan-2-ylamino]methyl]-5-(propan-2-ylcarbamoyloxymethyl)piperidine-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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[3-(3-hydroxypropoxy)-4-methoxybenzoyl]-propan-2-ylamino]methyl]-5-(propan-2-ylcarbamoyloxymethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[[3-(3-hydroxypropoxy)-4-methoxybenzoyl]-propan-2-ylamino]methyl]-5-(propan-2-ylcarbamoyloxymethyl)piperidine-1-carboxylate (CID 163987588) is tert-butyl 3-[[[3-(3-hydroxypropoxy)-4-methoxybenzoyl]-propan-2-ylamino]methyl]-5-(propan-2-ylcarbamoyloxymethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[[3-(3-hydroxypropoxy)-4-methoxybenzoyl]-propan-2-ylamino]methyl]-5-(propan-2-ylcarbamoyloxymethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[[3-(3-hydroxypropoxy)-4-methoxybenzoyl]-propan-2-ylamino]methyl]-5-(propan-2-ylcarbamoyloxymethyl)piperidine-1-carboxylate is COc1ccc(C(=O)N(CC2CC(COC(=O)NC(C)C)CN(C(=O)OC(C)(C)C)C2)C(C)C)cc1OCCCO.
What is the InChIKey of tert-butyl 3-[[[3-(3-hydroxypropoxy)-4-methoxybenzoyl]-propan-2-ylamino]methyl]-5-(propan-2-ylcarbamoyloxymethyl)piperidine-1-carboxylate?
The InChIKey is TXSJSNBSIYELDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49N3O8/c1-20(2)31-28(36)40-19-23-14-22(16-32(17-23)29(37)41-30(5,6)7)18-33(21(3)4)27(35)24-10-11-25(38-8)26(15-24)39-13-9-12-34/h10-11,15,20-23,34H,9,12-14,16-19H2,1-8H3,(H,31,36).
What are the key properties of tert-butyl 3-[[[3-(3-hydroxypropoxy)-4-methoxybenzoyl]-propan-2-ylamino]methyl]-5-(propan-2-ylcarbamoyloxymethyl)piperidine-1-carboxylate?
tert-butyl 3-[[[3-(3-hydroxypropoxy)-4-methoxybenzoyl]-propan-2-ylamino]methyl]-5-(propan-2-ylcarbamoyloxymethyl)piperidine-1-carboxylate has a molecular weight of 579.74 g/mol, XLogP of 4.31, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[[3-(3-hydroxypropoxy)-4-methoxybenzoyl]-propan-2-ylamino]methyl]-5-(propan-2-ylcarbamoyloxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 163987588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).