methyl (2S,4S)-4-(2,4-dichloronaphthalen-1-yl)oxypyrrolidine-2-carboxylate

C16H15Cl2NO3 — CID 56831325

IUPACmethyl (2S,4S)-4-(2,4-dichloronaphthalen-1-yl)oxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](Oc2c(Cl)cc(Cl)c3ccccc23)CN1
InChIInChI=1S/C16H15Cl2NO3/c1-21-16(20)14-6-9(8-19-14)22-15-11-5-3-2-4-10(11)12(17)7-13(15)18/h2-5,7,9,14,19H,6,8H2,1H3/t9-,14-/m0/s1
InChIKeyZTDWLSRTVOHYDQ-XPTSAGLGSA-N
MW340.21 g/mol
LogP3.43
Rot. Bonds3

About methyl (2S,4S)-4-(2,4-dichloronaphthalen-1-yl)oxypyrrolidine-2-carboxylate

methyl (2S,4S)-4-(2,4-dichloronaphthalen-1-yl)oxypyrrolidine-2-carboxylate (PubChem CID 56831325) has the molecular formula C16H15Cl2NO3 and a molecular weight of 340.21 g/mol. Its IUPAC name is methyl (2S,4S)-4-(2,4-dichloronaphthalen-1-yl)oxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-(2,4-dichloronaphthalen-1-yl)oxypyrrolidine-2-carboxylate
PubChem CID56831325
Molecular FormulaC16H15Cl2NO3
Molecular Weight340.21 g/mol
Exact Mass339.04
IUPAC Namemethyl (2S,4S)-4-(2,4-dichloronaphthalen-1-yl)oxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](Oc2c(Cl)cc(Cl)c3ccccc23)CN1
InChIInChI=1S/C16H15Cl2NO3/c1-21-16(20)14-6-9(8-19-14)22-15-11-5-3-2-4-10(11)12(17)7-13(15)18/h2-5,7,9,14,19H,6,8H2,1H3/t9-,14-/m0/s1
InChIKeyZTDWLSRTVOHYDQ-XPTSAGLGSA-N
XLogP3.43
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.21
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(2,3-dichlorophenoxy)pyrrolidine-2-carboxylate
CID 53410341
methyl (2R,4R)-4-(2,5-dichlorophenoxy)pyrrolidine-2-carboxylate
CID 98006332
methyl (2S)-4-(2,4-dichlorophenoxy)pyrrolidine-2-carboxylate
CID 45075591
methyl (2S,4S)-4-(3-chlorophenoxy)pyrrolidine-2-carboxylate
CID 26192738
methyl 4-(2-chloro-5-methylphenoxy)pyrrolidine-2-carboxylate
CID 53410391
methyl (2S)-4-(2-chloro-5-fluorophenoxy)pyrrolidine-2-carboxylate
CID 45075626
methyl (2S,4S)-4-(2-chloro-4-methylphenoxy)pyrrolidine-2-carboxylate;hydrochloride
CID 56831381
methyl (2S,4R)-4-(5-chloroquinolin-8-yl)oxypyrrolidine-2-carboxylate;hydrochloride
CID 126969360
methyl 4-(4-bromo-2-chlorophenoxy)pyrrolidine-2-carboxylate;hydrochloride
CID 53410441
methyl (2S,4R)-4-(4-chloro-2-phenylphenoxy)pyrrolidine-2-carboxylate
CID 98006964
methyl (2S,4R)-4-pyridin-2-yloxypyrrolidine-2-carboxylate
CID 24902885
methyl (2S,4S)-4-(2-chloro-4-propan-2-ylphenoxy)pyrrolidine-2-carboxylate;hydrochloride
CID 56831375

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-(2,4-dichloronaphthalen-1-yl)oxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-4-(2,4-dichloronaphthalen-1-yl)oxypyrrolidine-2-carboxylate (CID 56831325) is methyl (2S,4S)-4-(2,4-dichloronaphthalen-1-yl)oxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-(2,4-dichloronaphthalen-1-yl)oxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-(2,4-dichloronaphthalen-1-yl)oxypyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](Oc2c(Cl)cc(Cl)c3ccccc23)CN1.
What is the InChIKey of methyl (2S,4S)-4-(2,4-dichloronaphthalen-1-yl)oxypyrrolidine-2-carboxylate?
The InChIKey is ZTDWLSRTVOHYDQ-XPTSAGLGSA-N. The full InChI is InChI=1S/C16H15Cl2NO3/c1-21-16(20)14-6-9(8-19-14)22-15-11-5-3-2-4-10(11)12(17)7-13(15)18/h2-5,7,9,14,19H,6,8H2,1H3/t9-,14-/m0/s1.
What are the key properties of methyl (2S,4S)-4-(2,4-dichloronaphthalen-1-yl)oxypyrrolidine-2-carboxylate?
methyl (2S,4S)-4-(2,4-dichloronaphthalen-1-yl)oxypyrrolidine-2-carboxylate has a molecular weight of 340.21 g/mol, XLogP of 3.43, 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-(2,4-dichloronaphthalen-1-yl)oxypyrrolidine-2-carboxylate is sourced from PubChem (CID 56831325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).