(2S,4S)-4-pyridin-4-yloxypyrrolidine-2-carboxylic acid;1-[(2S,4S)-4-pyridin-3-yloxypyrrolidin-2-yl]ethanone

C21H26N4O5 — CID 160595408

IUPAC(2S,4S)-4-pyridin-4-yloxypyrrolidine-2-carboxylic acid;1-[(2S,4S)-4-pyridin-3-yloxypyrrolidin-2-yl]ethanone
SMILESCC(=O)[C@@H]1C[C@H](Oc2cccnc2)CN1.O=C(O)[C@@H]1C[C@H](Oc2ccncc2)CN1
InChIInChI=1S/C11H14N2O2.C10H12N2O3/c1-8(14)11-5-10(7-13-11)15-9-3-2-4-12-6-9;13-10(14)9-5-8(6-12-9)15-7-1-3-11-4-2-7/h2-4,6,10-11,13H,5,7H2,1H3;1-4,8-9,12H,5-6H2,(H,13,14)/t10-,11-;8-,9-/m00/s1
InChIKeyRDOJIPDWXDGRNY-VVPDOMKJSA-N
MW414.46 g/mol
LogP1.06
Rot. Bonds6

About (2S,4S)-4-pyridin-4-yloxypyrrolidine-2-carboxylic acid;1-[(2S,4S)-4-pyridin-3-yloxypyrrolidin-2-yl]ethanone

(2S,4S)-4-pyridin-4-yloxypyrrolidine-2-carboxylic acid;1-[(2S,4S)-4-pyridin-3-yloxypyrrolidin-2-yl]ethanone (PubChem CID 160595408) has the molecular formula C21H26N4O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is (2S,4S)-4-pyridin-4-yloxypyrrolidine-2-carboxylic acid;1-[(2S,4S)-4-pyridin-3-yloxypyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Name(2S,4S)-4-pyridin-4-yloxypyrrolidine-2-carboxylic acid;1-[(2S,4S)-4-pyridin-3-yloxypyrrolidin-2-yl]ethanone
PubChem CID160595408
Molecular FormulaC21H26N4O5
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC Name(2S,4S)-4-pyridin-4-yloxypyrrolidine-2-carboxylic acid;1-[(2S,4S)-4-pyridin-3-yloxypyrrolidin-2-yl]ethanone
SMILESCC(=O)[C@@H]1C[C@H](Oc2cccnc2)CN1.O=C(O)[C@@H]1C[C@H](Oc2ccncc2)CN1
InChIInChI=1S/C11H14N2O2.C10H12N2O3/c1-8(14)11-5-10(7-13-11)15-9-3-2-4-12-6-9;13-10(14)9-5-8(6-12-9)15-7-1-3-11-4-2-7/h2-4,6,10-11,13H,5,7H2,1H3;1-4,8-9,12H,5-6H2,(H,13,14)/t10-,11-;8-,9-/m00/s1
InChIKeyRDOJIPDWXDGRNY-VVPDOMKJSA-N
XLogP1.06
TPSA122.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

methyl (2S,4S)-4-pyridin-3-yloxypyrrolidine-2-carboxylate;dihydrochloride
CID 46735771
(2S,4R)-4-(4-tert-butylphenoxy)pyrrolidine-2-carboxylic acid
CID 24754776
(2S,4S)-4-(4-carboxyphenoxy)pyrrolidine-2-carboxylic acid
CID 58003784
4-phenoxypyrrolidine-2-carboxamide
CID 175784716
(2S,4S)-N-methylsulfonyl-4-phenoxypyrrolidine-2-carboxamide
CID 102037964
(2R,4R)-4-(4-heptylphenoxy)pyrrolidine-2-carboxylic acid
CID 71070502
[(1R)-1-phenylethyl] (2S,4R)-4-isoquinolin-6-yloxypyrrolidine-2-carboxylate
CID 142700724
(2S,4S)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylic acid
CID 54194980
(2S,4S)-N-tert-butyl-4-phenoxypyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 22862000
[4-(2-hydroxybenzoyl)piperazin-1-yl]-[(2S,4S)-4-phenoxypyrrolidin-2-yl]methanone
CID 167832008
phenyl (1S,5S)-3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 129357029
1-(3-pyridin-3-yloxypyrrolidin-1-yl)ethanone
CID 59581393

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-pyridin-4-yloxypyrrolidine-2-carboxylic acid;1-[(2S,4S)-4-pyridin-3-yloxypyrrolidin-2-yl]ethanone?
The IUPAC name of (2S,4S)-4-pyridin-4-yloxypyrrolidine-2-carboxylic acid;1-[(2S,4S)-4-pyridin-3-yloxypyrrolidin-2-yl]ethanone (CID 160595408) is (2S,4S)-4-pyridin-4-yloxypyrrolidine-2-carboxylic acid;1-[(2S,4S)-4-pyridin-3-yloxypyrrolidin-2-yl]ethanone.
What is the SMILES notation for (2S,4S)-4-pyridin-4-yloxypyrrolidine-2-carboxylic acid;1-[(2S,4S)-4-pyridin-3-yloxypyrrolidin-2-yl]ethanone?
The canonical SMILES for (2S,4S)-4-pyridin-4-yloxypyrrolidine-2-carboxylic acid;1-[(2S,4S)-4-pyridin-3-yloxypyrrolidin-2-yl]ethanone is CC(=O)[C@@H]1C[C@H](Oc2cccnc2)CN1.O=C(O)[C@@H]1C[C@H](Oc2ccncc2)CN1.
What is the InChIKey of (2S,4S)-4-pyridin-4-yloxypyrrolidine-2-carboxylic acid;1-[(2S,4S)-4-pyridin-3-yloxypyrrolidin-2-yl]ethanone?
The InChIKey is RDOJIPDWXDGRNY-VVPDOMKJSA-N. The full InChI is InChI=1S/C11H14N2O2.C10H12N2O3/c1-8(14)11-5-10(7-13-11)15-9-3-2-4-12-6-9;13-10(14)9-5-8(6-12-9)15-7-1-3-11-4-2-7/h2-4,6,10-11,13H,5,7H2,1H3;1-4,8-9,12H,5-6H2,(H,13,14)/t10-,11-;8-,9-/m00/s1.
What are the key properties of (2S,4S)-4-pyridin-4-yloxypyrrolidine-2-carboxylic acid;1-[(2S,4S)-4-pyridin-3-yloxypyrrolidin-2-yl]ethanone?
(2S,4S)-4-pyridin-4-yloxypyrrolidine-2-carboxylic acid;1-[(2S,4S)-4-pyridin-3-yloxypyrrolidin-2-yl]ethanone has a molecular weight of 414.46 g/mol, XLogP of 1.06, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-pyridin-4-yloxypyrrolidine-2-carboxylic acid;1-[(2S,4S)-4-pyridin-3-yloxypyrrolidin-2-yl]ethanone is sourced from PubChem (CID 160595408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).