tert-butyl 3-[(3-amino-4-methoxyphenoxy)methyl]pyrrolidine-1-carboxylate

C17H26N2O4 — CID 166174101

IUPACtert-butyl 3-[(3-amino-4-methoxyphenoxy)methyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(OCC2CCN(C(=O)OC(C)(C)C)C2)cc1N
InChIInChI=1S/C17H26N2O4/c1-17(2,3)23-16(20)19-8-7-12(10-19)11-22-13-5-6-15(21-4)14(18)9-13/h5-6,9,12H,7-8,10-11,18H2,1-4H3
InChIKeyQWYSUOXBULMQBN-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.91
Rot. Bonds4

About tert-butyl 3-[(3-amino-4-methoxyphenoxy)methyl]pyrrolidine-1-carboxylate

tert-butyl 3-[(3-amino-4-methoxyphenoxy)methyl]pyrrolidine-1-carboxylate (PubChem CID 166174101) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is tert-butyl 3-[(3-amino-4-methoxyphenoxy)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3-amino-4-methoxyphenoxy)methyl]pyrrolidine-1-carboxylate
PubChem CID166174101
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Nametert-butyl 3-[(3-amino-4-methoxyphenoxy)methyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(OCC2CCN(C(=O)OC(C)(C)C)C2)cc1N
InChIInChI=1S/C17H26N2O4/c1-17(2,3)23-16(20)19-8-7-12(10-19)11-22-13-5-6-15(21-4)14(18)9-13/h5-6,9,12H,7-8,10-11,18H2,1-4H3
InChIKeyQWYSUOXBULMQBN-UHFFFAOYSA-N
XLogP2.91
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[(3-bromo-4-methoxyphenoxy)methyl]azetidine-1-carboxylate
CID 155798187
2-methoxy-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid
CID 22914678
tert-butyl 4-[(4-amino-3-fluorophenoxy)methyl]piperidine-1-carboxylate
CID 164576765
tert-butyl 3-[(3-chloro-4-cyanophenoxy)methyl]pyrrolidine-1-carboxylate
CID 24902709
tert-butyl 3-[[4-(2-fluoroethoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 155373878
tert-butyl 3-[(6-methyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 24902735
tert-butyl (3S)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate;sulfane
CID 157158385
tert-butyl 3-[(2-methylphenoxy)methyl]pyrrolidine-1-carboxylate
CID 24902814
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phthalic acid
CID 134579774
tert-butyl 3-[(5-amino-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 118278679
tert-butyl 3-[(2-chlorophenoxy)methyl]pyrrolidine-1-carboxylate
CID 24902815
tert-butyl (3R)-3-(phenoxymethyl)piperidine-1-carboxylate
CID 68644853

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-amino-4-methoxyphenoxy)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3-amino-4-methoxyphenoxy)methyl]pyrrolidine-1-carboxylate (CID 166174101) is tert-butyl 3-[(3-amino-4-methoxyphenoxy)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3-amino-4-methoxyphenoxy)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3-amino-4-methoxyphenoxy)methyl]pyrrolidine-1-carboxylate is COc1ccc(OCC2CCN(C(=O)OC(C)(C)C)C2)cc1N.
What is the InChIKey of tert-butyl 3-[(3-amino-4-methoxyphenoxy)methyl]pyrrolidine-1-carboxylate?
The InChIKey is QWYSUOXBULMQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-17(2,3)23-16(20)19-8-7-12(10-19)11-22-13-5-6-15(21-4)14(18)9-13/h5-6,9,12H,7-8,10-11,18H2,1-4H3.
What are the key properties of tert-butyl 3-[(3-amino-4-methoxyphenoxy)methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[(3-amino-4-methoxyphenoxy)methyl]pyrrolidine-1-carboxylate has a molecular weight of 322.41 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3-amino-4-methoxyphenoxy)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 166174101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).