tert-butyl (3R)-3-(4-amino-2-methylphenoxy)pyrrolidine-1-carboxylate

C16H24N2O3 — CID 171624756

IUPACtert-butyl (3R)-3-(4-amino-2-methylphenoxy)pyrrolidine-1-carboxylate
SMILESCc1cc(N)ccc1O[C@@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H24N2O3/c1-11-9-12(17)5-6-14(11)20-13-7-8-18(10-13)15(19)21-16(2,3)4/h5-6,9,13H,7-8,10,17H2,1-4H3/t13-/m1/s1
InChIKeyOHLGRVBNHYXRFW-CYBMUJFWSA-N
MW292.38 g/mol
LogP2.97
Rot. Bonds2

About tert-butyl (3R)-3-(4-amino-2-methylphenoxy)pyrrolidine-1-carboxylate

tert-butyl (3R)-3-(4-amino-2-methylphenoxy)pyrrolidine-1-carboxylate (PubChem CID 171624756) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is tert-butyl (3R)-3-(4-amino-2-methylphenoxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(4-amino-2-methylphenoxy)pyrrolidine-1-carboxylate
PubChem CID171624756
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Nametert-butyl (3R)-3-(4-amino-2-methylphenoxy)pyrrolidine-1-carboxylate
SMILESCc1cc(N)ccc1O[C@@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H24N2O3/c1-11-9-12(17)5-6-14(11)20-13-7-8-18(10-13)15(19)21-16(2,3)4/h5-6,9,13H,7-8,10,17H2,1-4H3/t13-/m1/s1
InChIKeyOHLGRVBNHYXRFW-CYBMUJFWSA-N
XLogP2.97
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(4-amino-2-methylphenoxy)pyrrolidine-1-carboxylate
CID 166611410
tert-butyl (3S)-3-[2-amino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
CID 126674607
tert-butyl 4-(4-amino-2-propan-2-ylphenoxy)piperidine-1-carboxylate
CID 18542592
tert-butyl 4-(5-amino-2-chlorophenoxy)piperidine-1-carboxylate
CID 171833683
tert-butyl 3-(3-amino-5-chlorophenoxy)pyrrolidine-1-carboxylate
CID 164584435
tert-butyl 3-[4-amino-3-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
CID 166611413
tert-butyl 4-(4-amino-3-methylphenoxy)piperidine-1-carboxylate
CID 18542772
tert-butyl 3-[(3-chloro-4-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 172892748
tert-butyl (3S)-3-[(6-amino-4-methyl-2-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 170725757
tert-butyl (3S)-3-(2-bromo-4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 122634557
tert-butyl 3-(4-sulfamoylphenoxy)pyrrolidine-1-carboxylate
CID 167488707
tert-butyl 3-(2,3-dichlorophenoxy)pyrrolidine-1-carboxylate
CID 69451031

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(4-amino-2-methylphenoxy)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-(4-amino-2-methylphenoxy)pyrrolidine-1-carboxylate (CID 171624756) is tert-butyl (3R)-3-(4-amino-2-methylphenoxy)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-(4-amino-2-methylphenoxy)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-(4-amino-2-methylphenoxy)pyrrolidine-1-carboxylate is Cc1cc(N)ccc1O[C@@H]1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R)-3-(4-amino-2-methylphenoxy)pyrrolidine-1-carboxylate?
The InChIKey is OHLGRVBNHYXRFW-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-11-9-12(17)5-6-14(11)20-13-7-8-18(10-13)15(19)21-16(2,3)4/h5-6,9,13H,7-8,10,17H2,1-4H3/t13-/m1/s1.
What are the key properties of tert-butyl (3R)-3-(4-amino-2-methylphenoxy)pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-(4-amino-2-methylphenoxy)pyrrolidine-1-carboxylate has a molecular weight of 292.38 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(4-amino-2-methylphenoxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 171624756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).