1-[(2S,4S)-4-hydroxypyrrolidin-2-yl]ethanone;1-[(2R)-4-methoxypyrrolidin-2-yl]ethanone;1-[(2S)-4-methoxypyrrolidin-2-yl]ethanone

C20H37N3O6 — CID 91335246

IUPAC1-[(2S,4S)-4-hydroxypyrrolidin-2-yl]ethanone;1-[(2R)-4-methoxypyrrolidin-2-yl]ethanone;1-[(2S)-4-methoxypyrrolidin-2-yl]ethanone
SMILESCC(=O)[C@@H]1C[C@H](O)CN1.COC1CN[C@@H](C(C)=O)C1.COC1CN[C@H](C(C)=O)C1
InChIInChI=1S/2C7H13NO2.C6H11NO2/c2*1-5(9)7-3-6(10-2)4-8-7;1-4(8)6-2-5(9)3-7-6/h2*6-8H,3-4H2,1-2H3;5-7,9H,2-3H2,1H3/t2*6?,7-;5-,6-/m100/s1
InChIKeyXZYUDWGLUOOTAY-CTDPNQTDSA-N
MW415.53 g/mol
LogP-0.80
Rot. Bonds5

About 1-[(2S,4S)-4-hydroxypyrrolidin-2-yl]ethanone;1-[(2R)-4-methoxypyrrolidin-2-yl]ethanone;1-[(2S)-4-methoxypyrrolidin-2-yl]ethanone

1-[(2S,4S)-4-hydroxypyrrolidin-2-yl]ethanone;1-[(2R)-4-methoxypyrrolidin-2-yl]ethanone;1-[(2S)-4-methoxypyrrolidin-2-yl]ethanone (PubChem CID 91335246) has the molecular formula C20H37N3O6 and a molecular weight of 415.53 g/mol. Its IUPAC name is 1-[(2S,4S)-4-hydroxypyrrolidin-2-yl]ethanone;1-[(2R)-4-methoxypyrrolidin-2-yl]ethanone;1-[(2S)-4-methoxypyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,4S)-4-hydroxypyrrolidin-2-yl]ethanone;1-[(2R)-4-methoxypyrrolidin-2-yl]ethanone;1-[(2S)-4-methoxypyrrolidin-2-yl]ethanone
PubChem CID91335246
Molecular FormulaC20H37N3O6
Molecular Weight415.53 g/mol
Exact Mass415.27
IUPAC Name1-[(2S,4S)-4-hydroxypyrrolidin-2-yl]ethanone;1-[(2R)-4-methoxypyrrolidin-2-yl]ethanone;1-[(2S)-4-methoxypyrrolidin-2-yl]ethanone
SMILESCC(=O)[C@@H]1C[C@H](O)CN1.COC1CN[C@@H](C(C)=O)C1.COC1CN[C@H](C(C)=O)C1
InChIInChI=1S/2C7H13NO2.C6H11NO2/c2*1-5(9)7-3-6(10-2)4-8-7;1-4(8)6-2-5(9)3-7-6/h2*6-8H,3-4H2,1-2H3;5-7,9H,2-3H2,1H3/t2*6?,7-;5-,6-/m100/s1
InChIKeyXZYUDWGLUOOTAY-CTDPNQTDSA-N
XLogP-0.80
TPSA125.99 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 5-0.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1-[(2S,4S)-4-hydroxypyrrolidin-2-yl]ethanone;1-[(2R)-4-methoxypyrrolidin-2-yl]ethanone;1-[(2S)-4-methoxypyrrolidin-2-yl]ethanone with MolForge

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Related Compounds

1-[(2S)-4-hydroxypyrrolidin-2-yl]ethanone
CID 154429079
4-methoxypyrrolidine-2-carboxylic acid;hydrochloride
CID 77213691
methyl (2S,4S)-4-methoxypyrrolidine-2-carboxylate
CID 14036209
methyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate
CID 7021050
1-(4-methoxypyrrolidin-2-yl)-2,2-dimethylpropan-1-one
CID 116560655
methyl (2R,4R)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride
CID 12764090
acetyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate
CID 72698583
ethyl 4-methoxypyrrolidine-2-carboxylate
CID 43119085
tert-butyl (2S)-4-methoxypyrrolidine-2-carboxylate
CID 54187646
propan-2-yl 4-methoxypyrrolidine-2-carboxylate
CID 43628494
(2S,4S)-N,4-dimethoxypyrrolidine-2-carboxamide;hydrochloride
CID 130657923
4-methoxy-N-propan-2-ylpyrrolidine-2-carboxamide
CID 61213428

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-4-hydroxypyrrolidin-2-yl]ethanone;1-[(2R)-4-methoxypyrrolidin-2-yl]ethanone;1-[(2S)-4-methoxypyrrolidin-2-yl]ethanone?
The IUPAC name of 1-[(2S,4S)-4-hydroxypyrrolidin-2-yl]ethanone;1-[(2R)-4-methoxypyrrolidin-2-yl]ethanone;1-[(2S)-4-methoxypyrrolidin-2-yl]ethanone (CID 91335246) is 1-[(2S,4S)-4-hydroxypyrrolidin-2-yl]ethanone;1-[(2R)-4-methoxypyrrolidin-2-yl]ethanone;1-[(2S)-4-methoxypyrrolidin-2-yl]ethanone.
What is the SMILES notation for 1-[(2S,4S)-4-hydroxypyrrolidin-2-yl]ethanone;1-[(2R)-4-methoxypyrrolidin-2-yl]ethanone;1-[(2S)-4-methoxypyrrolidin-2-yl]ethanone?
The canonical SMILES for 1-[(2S,4S)-4-hydroxypyrrolidin-2-yl]ethanone;1-[(2R)-4-methoxypyrrolidin-2-yl]ethanone;1-[(2S)-4-methoxypyrrolidin-2-yl]ethanone is CC(=O)[C@@H]1C[C@H](O)CN1.COC1CN[C@@H](C(C)=O)C1.COC1CN[C@H](C(C)=O)C1.
What is the InChIKey of 1-[(2S,4S)-4-hydroxypyrrolidin-2-yl]ethanone;1-[(2R)-4-methoxypyrrolidin-2-yl]ethanone;1-[(2S)-4-methoxypyrrolidin-2-yl]ethanone?
The InChIKey is XZYUDWGLUOOTAY-CTDPNQTDSA-N. The full InChI is InChI=1S/2C7H13NO2.C6H11NO2/c2*1-5(9)7-3-6(10-2)4-8-7;1-4(8)6-2-5(9)3-7-6/h2*6-8H,3-4H2,1-2H3;5-7,9H,2-3H2,1H3/t2*6?,7-;5-,6-/m100/s1.
What are the key properties of 1-[(2S,4S)-4-hydroxypyrrolidin-2-yl]ethanone;1-[(2R)-4-methoxypyrrolidin-2-yl]ethanone;1-[(2S)-4-methoxypyrrolidin-2-yl]ethanone?
1-[(2S,4S)-4-hydroxypyrrolidin-2-yl]ethanone;1-[(2R)-4-methoxypyrrolidin-2-yl]ethanone;1-[(2S)-4-methoxypyrrolidin-2-yl]ethanone has a molecular weight of 415.53 g/mol, XLogP of -0.80, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-4-hydroxypyrrolidin-2-yl]ethanone;1-[(2R)-4-methoxypyrrolidin-2-yl]ethanone;1-[(2S)-4-methoxypyrrolidin-2-yl]ethanone is sourced from PubChem (CID 91335246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).