tert-butyl 3-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]pyrrolidine-1-carboxylate

C17H30N2O3 — CID 107094842

IUPACtert-butyl 3-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCNCC2CCC=CO2)C1
InChIInChI=1S/C17H30N2O3/c1-17(2,3)22-16(20)19-10-8-14(13-19)7-9-18-12-15-6-4-5-11-21-15/h5,11,14-15,18H,4,6-10,12-13H2,1-3H3
InChIKeyPSCZYPPPTKVOKK-UHFFFAOYSA-N
MW310.44 g/mol
LogP2.92
Rot. Bonds5

About tert-butyl 3-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]pyrrolidine-1-carboxylate

tert-butyl 3-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]pyrrolidine-1-carboxylate (PubChem CID 107094842) has the molecular formula C17H30N2O3 and a molecular weight of 310.44 g/mol. Its IUPAC name is tert-butyl 3-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]pyrrolidine-1-carboxylate
PubChem CID107094842
Molecular FormulaC17H30N2O3
Molecular Weight310.44 g/mol
Exact Mass310.23
IUPAC Nametert-butyl 3-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCNCC2CCC=CO2)C1
InChIInChI=1S/C17H30N2O3/c1-17(2,3)22-16(20)19-10-8-14(13-19)7-9-18-12-15-6-4-5-11-21-15/h5,11,14-15,18H,4,6-10,12-13H2,1-3H3
InChIKeyPSCZYPPPTKVOKK-UHFFFAOYSA-N
XLogP2.92
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)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 N-[[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)cyclopentyl]methyl]carbamate
CID 102613515
tert-butyl 3-[1-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]piperidine-1-carboxylate
CID 102613518
tert-butyl 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)pyrrolidine-1-carboxylate
CID 105021775
tert-butyl 4-[(3,4-dihydro-2H-pyran-2-ylmethylamino)methyl]piperidine-1-carboxylate
CID 105021892
tert-butyl 3-[(3,4-dihydro-2H-pyran-2-ylmethylamino)methyl]piperidine-1-carboxylate
CID 105022114
tert-butyl N-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]carbamate
CID 105022135
tert-butyl N-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]-N-methylcarbamate
CID 107094743
tert-butyl N-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]-N-ethylcarbamate
CID 107094758
tert-butyl N-[3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propyl]carbamate
CID 107094851
tert-butyl N-[3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propyl]-N-methylcarbamate
CID 107094854
tert-butyl N-[3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propyl]-N-ethylcarbamate
CID 107094857
tert-butyl N-cyclopropyl-N-[3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propyl]carbamate
CID 107094858

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]pyrrolidine-1-carboxylate (CID 107094842) is tert-butyl 3-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCNCC2CCC=CO2)C1.
What is the InChIKey of tert-butyl 3-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]pyrrolidine-1-carboxylate?
The InChIKey is PSCZYPPPTKVOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O3/c1-17(2,3)22-16(20)19-10-8-14(13-19)7-9-18-12-15-6-4-5-11-21-15/h5,11,14-15,18H,4,6-10,12-13H2,1-3H3.
What are the key properties of tert-butyl 3-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]pyrrolidine-1-carboxylate has a molecular weight of 310.44 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 107094842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).