methyl (2S,4S)-4-pyridin-3-yloxypyrrolidine-2-carboxylate;dihydrochloride

C11H16Cl2N2O3 — CID 46735771

IUPACmethyl (2S,4S)-4-pyridin-3-yloxypyrrolidine-2-carboxylate;dihydrochloride
SMILESCOC(=O)[C@@H]1C[C@H](Oc2cccnc2)CN1.Cl.Cl
InChIInChI=1S/C11H14N2O3.2ClH/c1-15-11(14)10-5-9(7-13-10)16-8-3-2-4-12-6-8;;/h2-4,6,9-10,13H,5,7H2,1H3;2*1H/t9-,10-;;/m0../s1
InChIKeyCRPUYIKAXAULAV-BZDVOYDHSA-N
MW295.17 g/mol
LogP1.21
Rot. Bonds3

About methyl (2S,4S)-4-pyridin-3-yloxypyrrolidine-2-carboxylate;dihydrochloride

methyl (2S,4S)-4-pyridin-3-yloxypyrrolidine-2-carboxylate;dihydrochloride (PubChem CID 46735771) has the molecular formula C11H16Cl2N2O3 and a molecular weight of 295.17 g/mol. Its IUPAC name is methyl (2S,4S)-4-pyridin-3-yloxypyrrolidine-2-carboxylate;dihydrochloride.

Molecular Properties

Compound Namemethyl (2S,4S)-4-pyridin-3-yloxypyrrolidine-2-carboxylate;dihydrochloride
PubChem CID46735771
Molecular FormulaC11H16Cl2N2O3
Molecular Weight295.17 g/mol
Exact Mass294.05
IUPAC Namemethyl (2S,4S)-4-pyridin-3-yloxypyrrolidine-2-carboxylate;dihydrochloride
SMILESCOC(=O)[C@@H]1C[C@H](Oc2cccnc2)CN1.Cl.Cl
InChIInChI=1S/C11H14N2O3.2ClH/c1-15-11(14)10-5-9(7-13-10)16-8-3-2-4-12-6-8;;/h2-4,6,9-10,13H,5,7H2,1H3;2*1H/t9-,10-;;/m0../s1
InChIKeyCRPUYIKAXAULAV-BZDVOYDHSA-N
XLogP1.21
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.17
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(4-acetylphenoxy)pyrrolidine-2-carboxylate;hydrochloride
CID 53410433
(2S,4S)-4-pyridin-4-yloxypyrrolidine-2-carboxylic acid;1-[(2S,4S)-4-pyridin-3-yloxypyrrolidin-2-yl]ethanone
CID 160595408
methyl 4-(4-methylphenoxy)pyrrolidine-2-carboxylate
CID 53410485
methyl 4-pyrimidin-2-yloxypyrrolidine-2-carboxylate
CID 74349816
methyl (2S,4S)-4-(3-chlorophenoxy)pyrrolidine-2-carboxylate
CID 26192738
methyl 4-(3-tert-butylphenoxy)pyrrolidine-2-carboxylate
CID 53410558
methyl (2R,4R)-4-(3-tert-butylphenoxy)pyrrolidine-2-carboxylate
CID 98006385
methyl (2S,4R)-4-(4-bromophenoxy)pyrrolidine-2-carboxylate
CID 98006403
methyl (2S,4R)-4-pyridin-2-yloxypyrrolidine-2-carboxylate
CID 24902885
methyl 4-[(2-bromo-4-pyridinyl)oxy]pyrrolidine-2-carboxylate
CID 23595486
methyl (2S,4S)-4-(3-propan-2-ylphenoxy)pyrrolidine-2-carboxylate
CID 26192753
methyl (2S,4R)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride
CID 126969437

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-pyridin-3-yloxypyrrolidine-2-carboxylate;dihydrochloride?
The IUPAC name of methyl (2S,4S)-4-pyridin-3-yloxypyrrolidine-2-carboxylate;dihydrochloride (CID 46735771) is methyl (2S,4S)-4-pyridin-3-yloxypyrrolidine-2-carboxylate;dihydrochloride.
What is the SMILES notation for methyl (2S,4S)-4-pyridin-3-yloxypyrrolidine-2-carboxylate;dihydrochloride?
The canonical SMILES for methyl (2S,4S)-4-pyridin-3-yloxypyrrolidine-2-carboxylate;dihydrochloride is COC(=O)[C@@H]1C[C@H](Oc2cccnc2)CN1.Cl.Cl.
What is the InChIKey of methyl (2S,4S)-4-pyridin-3-yloxypyrrolidine-2-carboxylate;dihydrochloride?
The InChIKey is CRPUYIKAXAULAV-BZDVOYDHSA-N. The full InChI is InChI=1S/C11H14N2O3.2ClH/c1-15-11(14)10-5-9(7-13-10)16-8-3-2-4-12-6-8;;/h2-4,6,9-10,13H,5,7H2,1H3;2*1H/t9-,10-;;/m0../s1.
What are the key properties of methyl (2S,4S)-4-pyridin-3-yloxypyrrolidine-2-carboxylate;dihydrochloride?
methyl (2S,4S)-4-pyridin-3-yloxypyrrolidine-2-carboxylate;dihydrochloride has a molecular weight of 295.17 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-pyridin-3-yloxypyrrolidine-2-carboxylate;dihydrochloride is sourced from PubChem (CID 46735771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).