tert-butyl 2-[2-(octan-2-ylamino)ethyl]pyrrolidine-1-carboxylate

C19H38N2O2 — CID 107244437

IUPACtert-butyl 2-[2-(octan-2-ylamino)ethyl]pyrrolidine-1-carboxylate
SMILESCCCCCCC(C)NCCC1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H38N2O2/c1-6-7-8-9-11-16(2)20-14-13-17-12-10-15-21(17)18(22)23-19(3,4)5/h16-17,20H,6-15H2,1-5H3
InChIKeyIWMKYFRKEROWPC-UHFFFAOYSA-N
MW326.53 g/mol
LogP4.72
Rot. Bonds9

About tert-butyl 2-[2-(octan-2-ylamino)ethyl]pyrrolidine-1-carboxylate

tert-butyl 2-[2-(octan-2-ylamino)ethyl]pyrrolidine-1-carboxylate (PubChem CID 107244437) has the molecular formula C19H38N2O2 and a molecular weight of 326.53 g/mol. Its IUPAC name is tert-butyl 2-[2-(octan-2-ylamino)ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(octan-2-ylamino)ethyl]pyrrolidine-1-carboxylate
PubChem CID107244437
Molecular FormulaC19H38N2O2
Molecular Weight326.53 g/mol
Exact Mass326.29
IUPAC Nametert-butyl 2-[2-(octan-2-ylamino)ethyl]pyrrolidine-1-carboxylate
SMILESCCCCCCC(C)NCCC1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H38N2O2/c1-6-7-8-9-11-16(2)20-14-13-17-12-10-15-21(17)18(22)23-19(3,4)5/h16-17,20H,6-15H2,1-5H3
InChIKeyIWMKYFRKEROWPC-UHFFFAOYSA-N
XLogP4.72
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.53
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[2-(octan-2-ylamino)ethyl]pyrrolidine-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 2-[2-(1-ethylsulfonylpropan-2-ylamino)ethyl]pyrrolidine-1-carboxylate
CID 107244540
tert-butyl 2-[2-(1-cyclopropylpropan-2-ylamino)ethyl]pyrrolidine-1-carboxylate
CID 107244471
tert-butyl (2S)-2-[(12S)-12-hydroxytridecyl]pyrrolidine-1-carboxylate
CID 11068638
tert-butyl 2-[2-(2-methylpentylamino)ethyl]pyrrolidine-1-carboxylate
CID 107244394
tert-butyl 2-[3-(propan-2-ylamino)propyl]piperidine-1-carboxylate
CID 71633110
tert-butyl 2-[2-(2-aminoethylamino)propyl]pyrrolidine-1-carboxylate
CID 79540794
tert-butyl 2-[2-[(4-amino-4-oxobutyl)amino]propyl]pyrrolidine-1-carboxylate
CID 103723630
tert-butyl 2-[2-(2-ethoxyethylamino)propyl]pyrrolidine-1-carboxylate
CID 79537441
tert-butyl 2-propylpiperidine-1-carboxylate
CID 22620198
tert-butyl 2-(3-hydroxy-4-methylpentyl)pyrrolidine-1-carboxylate
CID 119054361
tert-butyl 2-[2-(heptan-2-ylamino)cyclopentyl]pyrrolidine-1-carboxylate
CID 113248518
tert-butyl 2-[2-[(3-methoxy-3-methylbutyl)amino]ethyl]pyrrolidine-1-carboxylate
CID 107244579

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(octan-2-ylamino)ethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-(octan-2-ylamino)ethyl]pyrrolidine-1-carboxylate (CID 107244437) is tert-butyl 2-[2-(octan-2-ylamino)ethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(octan-2-ylamino)ethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(octan-2-ylamino)ethyl]pyrrolidine-1-carboxylate is CCCCCCC(C)NCCC1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-(octan-2-ylamino)ethyl]pyrrolidine-1-carboxylate?
The InChIKey is IWMKYFRKEROWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N2O2/c1-6-7-8-9-11-16(2)20-14-13-17-12-10-15-21(17)18(22)23-19(3,4)5/h16-17,20H,6-15H2,1-5H3.
What are the key properties of tert-butyl 2-[2-(octan-2-ylamino)ethyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[2-(octan-2-ylamino)ethyl]pyrrolidine-1-carboxylate has a molecular weight of 326.53 g/mol, XLogP of 4.72, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(octan-2-ylamino)ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 107244437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).