methyl (2S,4S)-4-(2-butan-2-yl-4-chlorophenoxy)pyrrolidine-2-carboxylate

C16H22ClNO3 — CID 56831409

IUPACmethyl (2S,4S)-4-(2-butan-2-yl-4-chlorophenoxy)pyrrolidine-2-carboxylate
SMILESCCC(C)c1cc(Cl)ccc1O[C@@H]1CN[C@H](C(=O)OC)C1
InChIInChI=1S/C16H22ClNO3/c1-4-10(2)13-7-11(17)5-6-15(13)21-12-8-14(18-9-12)16(19)20-3/h5-7,10,12,14,18H,4,8-9H2,1-3H3/t10?,12-,14-/m0/s1
InChIKeyZPUKFHMHRAPVIF-NVAMKISNSA-N
MW311.81 g/mol
LogP3.14
Rot. Bonds5

About methyl (2S,4S)-4-(2-butan-2-yl-4-chlorophenoxy)pyrrolidine-2-carboxylate

methyl (2S,4S)-4-(2-butan-2-yl-4-chlorophenoxy)pyrrolidine-2-carboxylate (PubChem CID 56831409) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is methyl (2S,4S)-4-(2-butan-2-yl-4-chlorophenoxy)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-(2-butan-2-yl-4-chlorophenoxy)pyrrolidine-2-carboxylate
PubChem CID56831409
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Namemethyl (2S,4S)-4-(2-butan-2-yl-4-chlorophenoxy)pyrrolidine-2-carboxylate
SMILESCCC(C)c1cc(Cl)ccc1O[C@@H]1CN[C@H](C(=O)OC)C1
InChIInChI=1S/C16H22ClNO3/c1-4-10(2)13-7-11(17)5-6-15(13)21-12-8-14(18-9-12)16(19)20-3/h5-7,10,12,14,18H,4,8-9H2,1-3H3/t10?,12-,14-/m0/s1
InChIKeyZPUKFHMHRAPVIF-NVAMKISNSA-N
XLogP3.14
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 53.14
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 4-(2-bromo-4-butan-2-ylphenoxy)pyrrolidine-2-carboxylate
CID 53410545
methyl (2S,4S)-4-(2-tert-butyl-4-chlorophenoxy)pyrrolidine-2-carboxylate
CID 56831403
methyl (2R,4R)-4-(2-benzyl-4-chlorophenoxy)pyrrolidine-2-carboxylate
CID 98006510
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-(3-chlorophenoxy)pyrrolidine-2-carboxylate
CID 26192738
methyl 4-(2-propan-2-ylphenoxy)pyrrolidine-2-carboxylate
CID 53410400
methyl (2S,4S)-4-(2-chloro-4-methylphenoxy)pyrrolidine-2-carboxylate;hydrochloride
CID 56831381
methyl (2S,4R)-4-(2,4-difluorophenoxy)pyrrolidine-2-carboxylate
CID 24902875
methyl 4-(4-bromo-2-chlorophenoxy)pyrrolidine-2-carboxylate;hydrochloride
CID 53410441

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-(2-butan-2-yl-4-chlorophenoxy)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-4-(2-butan-2-yl-4-chlorophenoxy)pyrrolidine-2-carboxylate (CID 56831409) is methyl (2S,4S)-4-(2-butan-2-yl-4-chlorophenoxy)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-(2-butan-2-yl-4-chlorophenoxy)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-(2-butan-2-yl-4-chlorophenoxy)pyrrolidine-2-carboxylate is CCC(C)c1cc(Cl)ccc1O[C@@H]1CN[C@H](C(=O)OC)C1.
What is the InChIKey of methyl (2S,4S)-4-(2-butan-2-yl-4-chlorophenoxy)pyrrolidine-2-carboxylate?
The InChIKey is ZPUKFHMHRAPVIF-NVAMKISNSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-4-10(2)13-7-11(17)5-6-15(13)21-12-8-14(18-9-12)16(19)20-3/h5-7,10,12,14,18H,4,8-9H2,1-3H3/t10?,12-,14-/m0/s1.
What are the key properties of methyl (2S,4S)-4-(2-butan-2-yl-4-chlorophenoxy)pyrrolidine-2-carboxylate?
methyl (2S,4S)-4-(2-butan-2-yl-4-chlorophenoxy)pyrrolidine-2-carboxylate has a molecular weight of 311.81 g/mol, XLogP of 3.14, 5 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-butan-2-yl-4-chlorophenoxy)pyrrolidine-2-carboxylate is sourced from PubChem (CID 56831409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).