methyl (2S,4S)-4-(3-chlorophenoxy)pyrrolidine-2-carboxylate

C12H14ClNO3 — CID 26192738

IUPACmethyl (2S,4S)-4-(3-chlorophenoxy)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](Oc2cccc(Cl)c2)CN1
InChIInChI=1S/C12H14ClNO3/c1-16-12(15)11-6-10(7-14-11)17-9-4-2-3-8(13)5-9/h2-5,10-11,14H,6-7H2,1H3/t10-,11-/m0/s1
InChIKeyMFABJBRJYQHLSM-QWRGUYRKSA-N
MW255.70 g/mol
LogP1.62
Rot. Bonds3

About methyl (2S,4S)-4-(3-chlorophenoxy)pyrrolidine-2-carboxylate

methyl (2S,4S)-4-(3-chlorophenoxy)pyrrolidine-2-carboxylate (PubChem CID 26192738) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is methyl (2S,4S)-4-(3-chlorophenoxy)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-(3-chlorophenoxy)pyrrolidine-2-carboxylate
PubChem CID26192738
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Namemethyl (2S,4S)-4-(3-chlorophenoxy)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](Oc2cccc(Cl)c2)CN1
InChIInChI=1S/C12H14ClNO3/c1-16-12(15)11-6-10(7-14-11)17-9-4-2-3-8(13)5-9/h2-5,10-11,14H,6-7H2,1H3/t10-,11-/m0/s1
InChIKeyMFABJBRJYQHLSM-QWRGUYRKSA-N
XLogP1.62
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(3-tert-butylphenoxy)pyrrolidine-2-carboxylate
CID 53410558
methyl (2R,4R)-4-(3-tert-butylphenoxy)pyrrolidine-2-carboxylate
CID 98006385
methyl (2S,4S)-4-(3-propan-2-ylphenoxy)pyrrolidine-2-carboxylate
CID 26192753
methyl (2R,4R)-4-(2,5-dichlorophenoxy)pyrrolidine-2-carboxylate
CID 98006332
methyl (2S)-4-(2,4-dichlorophenoxy)pyrrolidine-2-carboxylate
CID 45075591
methyl 4-(2,3-dichlorophenoxy)pyrrolidine-2-carboxylate
CID 53410341
methyl (2S,4S)-4-pyridin-3-yloxypyrrolidine-2-carboxylate;dihydrochloride
CID 46735771
methyl (2S,4R)-4-(4-chloro-2-phenylphenoxy)pyrrolidine-2-carboxylate
CID 98006964
methyl (2S,4R)-4-(4-bromophenoxy)pyrrolidine-2-carboxylate
CID 98006403
methyl (2S,4S)-4-(2-tert-butyl-4-chlorophenoxy)pyrrolidine-2-carboxylate
CID 56831403
methyl 4-[(2-bromo-4-pyridinyl)oxy]pyrrolidine-2-carboxylate
CID 23595486
methyl (2R,4R)-4-(2-benzyl-4-chlorophenoxy)pyrrolidine-2-carboxylate
CID 98006510

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-(3-chlorophenoxy)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-4-(3-chlorophenoxy)pyrrolidine-2-carboxylate (CID 26192738) is methyl (2S,4S)-4-(3-chlorophenoxy)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-(3-chlorophenoxy)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-(3-chlorophenoxy)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](Oc2cccc(Cl)c2)CN1.
What is the InChIKey of methyl (2S,4S)-4-(3-chlorophenoxy)pyrrolidine-2-carboxylate?
The InChIKey is MFABJBRJYQHLSM-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-16-12(15)11-6-10(7-14-11)17-9-4-2-3-8(13)5-9/h2-5,10-11,14H,6-7H2,1H3/t10-,11-/m0/s1.
What are the key properties of methyl (2S,4S)-4-(3-chlorophenoxy)pyrrolidine-2-carboxylate?
methyl (2S,4S)-4-(3-chlorophenoxy)pyrrolidine-2-carboxylate has a molecular weight of 255.70 g/mol, XLogP of 1.62, 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-(3-chlorophenoxy)pyrrolidine-2-carboxylate is sourced from PubChem (CID 26192738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).