methyl (2R,4R)-4-(3-tert-butylphenoxy)pyrrolidine-2-carboxylate

C16H23NO3 — CID 98006385

IUPACmethyl (2R,4R)-4-(3-tert-butylphenoxy)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](Oc2cccc(C(C)(C)C)c2)CN1
InChIInChI=1S/C16H23NO3/c1-16(2,3)11-6-5-7-12(8-11)20-13-9-14(17-10-13)15(18)19-4/h5-8,13-14,17H,9-10H2,1-4H3/t13-,14-/m1/s1
InChIKeyMHBRTHIKDJSNTL-ZIAGYGMSSA-N
MW277.36 g/mol
LogP2.27
Rot. Bonds3

About methyl (2R,4R)-4-(3-tert-butylphenoxy)pyrrolidine-2-carboxylate

methyl (2R,4R)-4-(3-tert-butylphenoxy)pyrrolidine-2-carboxylate (PubChem CID 98006385) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is methyl (2R,4R)-4-(3-tert-butylphenoxy)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R)-4-(3-tert-butylphenoxy)pyrrolidine-2-carboxylate
PubChem CID98006385
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Namemethyl (2R,4R)-4-(3-tert-butylphenoxy)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](Oc2cccc(C(C)(C)C)c2)CN1
InChIInChI=1S/C16H23NO3/c1-16(2,3)11-6-5-7-12(8-11)20-13-9-14(17-10-13)15(18)19-4/h5-8,13-14,17H,9-10H2,1-4H3/t13-,14-/m1/s1
InChIKeyMHBRTHIKDJSNTL-ZIAGYGMSSA-N
XLogP2.27
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2R,4R)-4-(3-tert-butylphenoxy)pyrrolidine-2-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

methyl 4-(3-tert-butylphenoxy)pyrrolidine-2-carboxylate
CID 53410558
methyl (2S,4S)-4-(3-chlorophenoxy)pyrrolidine-2-carboxylate
CID 26192738
methyl (2S,4S)-4-(3-propan-2-ylphenoxy)pyrrolidine-2-carboxylate
CID 26192753
methyl 4-(4-methylphenoxy)pyrrolidine-2-carboxylate
CID 53410485
methyl (2S,4S)-4-(2-tert-butylphenoxy)pyrrolidine-2-carboxylate;hydrochloride
CID 56831459
methyl (2S,4R)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride
CID 126969437
methyl (2S,4S)-4-pyridin-3-yloxypyrrolidine-2-carboxylate;dihydrochloride
CID 46735771
methyl (2S,4R)-4-(4-bromophenoxy)pyrrolidine-2-carboxylate
CID 98006403
methyl 4-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride
CID 53410561
methyl 4-[(2-bromo-4-pyridinyl)oxy]pyrrolidine-2-carboxylate
CID 23595486
methyl (2S,4S)-4-[2-bromo-4-(2-phenylpropan-2-yl)phenoxy]pyrrolidine-2-carboxylate
CID 56831361
methyl 4-(4-acetylphenoxy)pyrrolidine-2-carboxylate;hydrochloride
CID 53410433

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R)-4-(3-tert-butylphenoxy)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,4R)-4-(3-tert-butylphenoxy)pyrrolidine-2-carboxylate (CID 98006385) is methyl (2R,4R)-4-(3-tert-butylphenoxy)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,4R)-4-(3-tert-butylphenoxy)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,4R)-4-(3-tert-butylphenoxy)pyrrolidine-2-carboxylate is COC(=O)[C@H]1C[C@@H](Oc2cccc(C(C)(C)C)c2)CN1.
What is the InChIKey of methyl (2R,4R)-4-(3-tert-butylphenoxy)pyrrolidine-2-carboxylate?
The InChIKey is MHBRTHIKDJSNTL-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H23NO3/c1-16(2,3)11-6-5-7-12(8-11)20-13-9-14(17-10-13)15(18)19-4/h5-8,13-14,17H,9-10H2,1-4H3/t13-,14-/m1/s1.
What are the key properties of methyl (2R,4R)-4-(3-tert-butylphenoxy)pyrrolidine-2-carboxylate?
methyl (2R,4R)-4-(3-tert-butylphenoxy)pyrrolidine-2-carboxylate has a molecular weight of 277.36 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R)-4-(3-tert-butylphenoxy)pyrrolidine-2-carboxylate is sourced from PubChem (CID 98006385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).