tert-butyl 3-[1-(2,4-dihydroxyphenyl)ethylamino]pyrrolidine-1-carboxylate

C17H26N2O4 — CID 107239371

IUPACtert-butyl 3-[1-(2,4-dihydroxyphenyl)ethylamino]pyrrolidine-1-carboxylate
SMILESCC(NC1CCN(C(=O)OC(C)(C)C)C1)c1ccc(O)cc1O
InChIInChI=1S/C17H26N2O4/c1-11(14-6-5-13(20)9-15(14)21)18-12-7-8-19(10-12)16(22)23-17(2,3)4/h5-6,9,11-12,18,20-21H,7-8,10H2,1-4H3
InChIKeyLNVPOCQAXDVUQT-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.76
Rot. Bonds3

About tert-butyl 3-[1-(2,4-dihydroxyphenyl)ethylamino]pyrrolidine-1-carboxylate

tert-butyl 3-[1-(2,4-dihydroxyphenyl)ethylamino]pyrrolidine-1-carboxylate (PubChem CID 107239371) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is tert-butyl 3-[1-(2,4-dihydroxyphenyl)ethylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-(2,4-dihydroxyphenyl)ethylamino]pyrrolidine-1-carboxylate
PubChem CID107239371
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Nametert-butyl 3-[1-(2,4-dihydroxyphenyl)ethylamino]pyrrolidine-1-carboxylate
SMILESCC(NC1CCN(C(=O)OC(C)(C)C)C1)c1ccc(O)cc1O
InChIInChI=1S/C17H26N2O4/c1-11(14-6-5-13(20)9-15(14)21)18-12-7-8-19(10-12)16(22)23-17(2,3)4/h5-6,9,11-12,18,20-21H,7-8,10H2,1-4H3
InChIKeyLNVPOCQAXDVUQT-UHFFFAOYSA-N
XLogP2.76
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[[(1R)-1-(2-fluorophenyl)ethyl]amino]pyrrolidine-1-carboxylate
CID 103821019
tert-butyl 3-[1-(5-bromo-2-fluorophenyl)ethylamino]pyrrolidine-1-carboxylate
CID 107239382
tert-butyl (3S)-3-[[(1R)-1-(5-methyl-1-propan-2-ylpyrazol-4-yl)ethyl]amino]pyrrolidine-1-carboxylate
CID 99833211
tert-butyl (3S)-3-[[(1S)-1-naphthalen-1-ylethyl]amino]pyrrolidine-1-carboxylate
CID 175358217
tert-butyl (3R)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidine-1-carboxylate
CID 121478883
tert-butyl 3-[1-(3,4-dimethylphenyl)ethylamino]pyrrolidine-1-carboxylate
CID 107239352
tert-butyl 3-[1-(4-bromophenyl)ethylamino]pyrrolidine-1-carboxylate
CID 103711104
tert-butyl 3-[1-(3,5-difluorophenyl)ethylamino]pyrrolidine-1-carboxylate
CID 103783496
tert-butyl (3S)-3-[1-(1H-pyrrol-2-yl)ethylamino]pyrrolidine-1-carboxylate
CID 71633333
tert-butyl 3-[1-(3-fluorophenyl)ethylamino]pyrrolidine-1-carboxylate
CID 103711103
tert-butyl (3R)-3-(1-phenylethylamino)piperidine-1-carboxylate
CID 174899378
tert-butyl (3S)-3-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrrolidine-1-carboxylate
CID 97175478

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-(2,4-dihydroxyphenyl)ethylamino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-(2,4-dihydroxyphenyl)ethylamino]pyrrolidine-1-carboxylate (CID 107239371) is tert-butyl 3-[1-(2,4-dihydroxyphenyl)ethylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-(2,4-dihydroxyphenyl)ethylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-(2,4-dihydroxyphenyl)ethylamino]pyrrolidine-1-carboxylate is CC(NC1CCN(C(=O)OC(C)(C)C)C1)c1ccc(O)cc1O.
What is the InChIKey of tert-butyl 3-[1-(2,4-dihydroxyphenyl)ethylamino]pyrrolidine-1-carboxylate?
The InChIKey is LNVPOCQAXDVUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-11(14-6-5-13(20)9-15(14)21)18-12-7-8-19(10-12)16(22)23-17(2,3)4/h5-6,9,11-12,18,20-21H,7-8,10H2,1-4H3.
What are the key properties of tert-butyl 3-[1-(2,4-dihydroxyphenyl)ethylamino]pyrrolidine-1-carboxylate?
tert-butyl 3-[1-(2,4-dihydroxyphenyl)ethylamino]pyrrolidine-1-carboxylate has a molecular weight of 322.41 g/mol, XLogP of 2.76, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-(2,4-dihydroxyphenyl)ethylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 107239371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).