tert-butyl N-[8-[methyl(4-pyrrolidin-1-ylbut-2-ynyl)amino]-8-oxooctyl]carbamate

C22H39N3O3 — CID 578009

IUPACtert-butyl N-[8-[methyl(4-pyrrolidin-1-ylbut-2-ynyl)amino]-8-oxooctyl]carbamate
SMILESCN(CC#CCN1CCCC1)C(=O)CCCCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C22H39N3O3/c1-22(2,3)28-21(27)23-15-9-7-5-6-8-14-20(26)24(4)16-10-11-17-25-18-12-13-19-25/h5-9,12-19H2,1-4H3,(H,23,27)
InChIKeyAAZZRQOLTDMXGV-UHFFFAOYSA-N
MW393.57 g/mol
LogP3.41
Rot. Bonds10

About tert-butyl N-[8-[methyl(4-pyrrolidin-1-ylbut-2-ynyl)amino]-8-oxooctyl]carbamate

tert-butyl N-[8-[methyl(4-pyrrolidin-1-ylbut-2-ynyl)amino]-8-oxooctyl]carbamate (PubChem CID 578009) has the molecular formula C22H39N3O3 and a molecular weight of 393.57 g/mol. Its IUPAC name is tert-butyl N-[8-[methyl(4-pyrrolidin-1-ylbut-2-ynyl)amino]-8-oxooctyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[8-[methyl(4-pyrrolidin-1-ylbut-2-ynyl)amino]-8-oxooctyl]carbamate
PubChem CID578009
Molecular FormulaC22H39N3O3
Molecular Weight393.57 g/mol
Exact Mass393.30
IUPAC Nametert-butyl N-[8-[methyl(4-pyrrolidin-1-ylbut-2-ynyl)amino]-8-oxooctyl]carbamate
SMILESCN(CC#CCN1CCCC1)C(=O)CCCCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C22H39N3O3/c1-22(2,3)28-21(27)23-15-9-7-5-6-8-14-20(26)24(4)16-10-11-17-25-18-12-13-19-25/h5-9,12-19H2,1-4H3,(H,23,27)
InChIKeyAAZZRQOLTDMXGV-UHFFFAOYSA-N
XLogP3.41
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.57
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[8-[methyl(4-pyrrolidin-1-ylbut-2-ynyl)amino]-8-oxooctyl]carbamate?
The IUPAC name of tert-butyl N-[8-[methyl(4-pyrrolidin-1-ylbut-2-ynyl)amino]-8-oxooctyl]carbamate (CID 578009) is tert-butyl N-[8-[methyl(4-pyrrolidin-1-ylbut-2-ynyl)amino]-8-oxooctyl]carbamate.
What is the SMILES notation for tert-butyl N-[8-[methyl(4-pyrrolidin-1-ylbut-2-ynyl)amino]-8-oxooctyl]carbamate?
The canonical SMILES for tert-butyl N-[8-[methyl(4-pyrrolidin-1-ylbut-2-ynyl)amino]-8-oxooctyl]carbamate is CN(CC#CCN1CCCC1)C(=O)CCCCCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[8-[methyl(4-pyrrolidin-1-ylbut-2-ynyl)amino]-8-oxooctyl]carbamate?
The InChIKey is AAZZRQOLTDMXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N3O3/c1-22(2,3)28-21(27)23-15-9-7-5-6-8-14-20(26)24(4)16-10-11-17-25-18-12-13-19-25/h5-9,12-19H2,1-4H3,(H,23,27).
What are the key properties of tert-butyl N-[8-[methyl(4-pyrrolidin-1-ylbut-2-ynyl)amino]-8-oxooctyl]carbamate?
tert-butyl N-[8-[methyl(4-pyrrolidin-1-ylbut-2-ynyl)amino]-8-oxooctyl]carbamate has a molecular weight of 393.57 g/mol, XLogP of 3.41, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[8-[methyl(4-pyrrolidin-1-ylbut-2-ynyl)amino]-8-oxooctyl]carbamate is sourced from PubChem (CID 578009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).