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

C17H30N2O3 — CID 107244432

IUPACtert-butyl 2-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CCNCC1CCC=CO1
InChIInChI=1S/C17H30N2O3/c1-17(2,3)22-16(20)19-11-6-7-14(19)9-10-18-13-15-8-4-5-12-21-15/h5,12,14-15,18H,4,6-11,13H2,1-3H3
InChIKeyLKSOTEILTPRTEA-UHFFFAOYSA-N
MW310.44 g/mol
LogP3.06
Rot. Bonds5

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

tert-butyl 2-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]pyrrolidine-1-carboxylate (PubChem CID 107244432) has the molecular formula C17H30N2O3 and a molecular weight of 310.44 g/mol. Its IUPAC name is tert-butyl 2-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]pyrrolidine-1-carboxylate
PubChem CID107244432
Molecular FormulaC17H30N2O3
Molecular Weight310.44 g/mol
Exact Mass310.23
IUPAC Nametert-butyl 2-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CCNCC1CCC=CO1
InChIInChI=1S/C17H30N2O3/c1-17(2,3)22-16(20)19-11-6-7-14(19)9-10-18-13-15-8-4-5-12-21-15/h5,12,14-15,18H,4,6-11,13H2,1-3H3
InChIKeyLKSOTEILTPRTEA-UHFFFAOYSA-N
XLogP3.06
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 ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl N-[[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)cyclopentyl]methyl]carbamate
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tert-butyl N-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)cyclopentyl]carbamate
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tert-butyl 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)azetidine-1-carboxylate
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tert-butyl (4S)-3-(hex-5-en-2-ylamino)-4-methoxypyrrolidine-1-carboxylate
CID 104583547
Tert-butyl 2-[2-(2-but-3-enoxyethylamino)propyl]pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]pyrrolidine-1-carboxylate (CID 107244432) is tert-butyl 2-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1CCNCC1CCC=CO1.
What is the InChIKey of tert-butyl 2-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]pyrrolidine-1-carboxylate?
The InChIKey is LKSOTEILTPRTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O3/c1-17(2,3)22-16(20)19-11-6-7-14(19)9-10-18-13-15-8-4-5-12-21-15/h5,12,14-15,18H,4,6-11,13H2,1-3H3.
What are the key properties of tert-butyl 2-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]pyrrolidine-1-carboxylate has a molecular weight of 310.44 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 107244432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).