methyl (2S,4S)-4-(2-tert-butyl-4-chlorophenoxy)pyrrolidine-2-carboxylate

C16H22ClNO3 — CID 56831403

IUPACmethyl (2S,4S)-4-(2-tert-butyl-4-chlorophenoxy)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](Oc2ccc(Cl)cc2C(C)(C)C)CN1
InChIInChI=1S/C16H22ClNO3/c1-16(2,3)12-7-10(17)5-6-14(12)21-11-8-13(18-9-11)15(19)20-4/h5-7,11,13,18H,8-9H2,1-4H3/t11-,13-/m0/s1
InChIKeyQIXAXNMVIDERHE-AAEUAGOBSA-N
MW311.81 g/mol
LogP2.92
Rot. Bonds3

About methyl (2S,4S)-4-(2-tert-butyl-4-chlorophenoxy)pyrrolidine-2-carboxylate

methyl (2S,4S)-4-(2-tert-butyl-4-chlorophenoxy)pyrrolidine-2-carboxylate (PubChem CID 56831403) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is methyl (2S,4S)-4-(2-tert-butyl-4-chlorophenoxy)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-(2-tert-butyl-4-chlorophenoxy)pyrrolidine-2-carboxylate
PubChem CID56831403
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Namemethyl (2S,4S)-4-(2-tert-butyl-4-chlorophenoxy)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](Oc2ccc(Cl)cc2C(C)(C)C)CN1
InChIInChI=1S/C16H22ClNO3/c1-16(2,3)12-7-10(17)5-6-14(12)21-11-8-13(18-9-11)15(19)20-4/h5-7,11,13,18H,8-9H2,1-4H3/t11-,13-/m0/s1
InChIKeyQIXAXNMVIDERHE-AAEUAGOBSA-N
XLogP2.92
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-4-(2,4-dichlorophenoxy)pyrrolidine-2-carboxylate
CID 45075591
methyl (2R,4R)-4-(2,5-dichlorophenoxy)pyrrolidine-2-carboxylate
CID 98006332
methyl (2S,4S)-4-(2-tert-butylphenoxy)pyrrolidine-2-carboxylate;hydrochloride
CID 56831459
methyl (2S,4R)-4-(4-chloro-2-phenylphenoxy)pyrrolidine-2-carboxylate
CID 98006964
methyl 4-(4-chloro-2-nitrophenoxy)pyrrolidine-2-carboxylate;hydrochloride
CID 53410464
methyl (2S,4S)-4-(2-chloro-4-methylphenoxy)pyrrolidine-2-carboxylate;hydrochloride
CID 56831381
methyl (2S,4S)-4-(2-chloro-4-propan-2-ylphenoxy)pyrrolidine-2-carboxylate;hydrochloride
CID 56831375
methyl (2R,4R)-4-(2-benzyl-4-chlorophenoxy)pyrrolidine-2-carboxylate
CID 98006510
methyl (2S,4S)-4-(2-butan-2-yl-4-chlorophenoxy)pyrrolidine-2-carboxylate
CID 56831409
methyl 4-(4-bromo-2-chlorophenoxy)pyrrolidine-2-carboxylate;hydrochloride
CID 53410441
methyl 4-(2-chloro-5-methylphenoxy)pyrrolidine-2-carboxylate
CID 53410391
methyl (2R,4R)-4-[2-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate
CID 98006342

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-(2-tert-butyl-4-chlorophenoxy)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-4-(2-tert-butyl-4-chlorophenoxy)pyrrolidine-2-carboxylate (CID 56831403) is methyl (2S,4S)-4-(2-tert-butyl-4-chlorophenoxy)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-(2-tert-butyl-4-chlorophenoxy)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-(2-tert-butyl-4-chlorophenoxy)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](Oc2ccc(Cl)cc2C(C)(C)C)CN1.
What is the InChIKey of methyl (2S,4S)-4-(2-tert-butyl-4-chlorophenoxy)pyrrolidine-2-carboxylate?
The InChIKey is QIXAXNMVIDERHE-AAEUAGOBSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-16(2,3)12-7-10(17)5-6-14(12)21-11-8-13(18-9-11)15(19)20-4/h5-7,11,13,18H,8-9H2,1-4H3/t11-,13-/m0/s1.
What are the key properties of methyl (2S,4S)-4-(2-tert-butyl-4-chlorophenoxy)pyrrolidine-2-carboxylate?
methyl (2S,4S)-4-(2-tert-butyl-4-chlorophenoxy)pyrrolidine-2-carboxylate has a molecular weight of 311.81 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-(2-tert-butyl-4-chlorophenoxy)pyrrolidine-2-carboxylate is sourced from PubChem (CID 56831403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).