ethyl 3-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylpropanoate

C10H19NO4 — CID 79410419

IUPACethyl 3-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)CN1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C10H19NO4/c1-3-15-10(14)7(2)4-11-5-8(12)9(13)6-11/h7-9,12-13H,3-6H2,1-2H3/t7?,8-,9+
InChIKeyJWWMAAVWBHKHDD-CBLAIPOGSA-N
MW217.26 g/mol
LogP-0.78
Rot. Bonds4

About ethyl 3-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylpropanoate

ethyl 3-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylpropanoate (PubChem CID 79410419) has the molecular formula C10H19NO4 and a molecular weight of 217.26 g/mol. Its IUPAC name is ethyl 3-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylpropanoate
PubChem CID79410419
Molecular FormulaC10H19NO4
Molecular Weight217.26 g/mol
Exact Mass217.13
IUPAC Nameethyl 3-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)CN1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C10H19NO4/c1-3-15-10(14)7(2)4-11-5-8(12)9(13)6-11/h7-9,12-13H,3-6H2,1-2H3/t7?,8-,9+
InChIKeyJWWMAAVWBHKHDD-CBLAIPOGSA-N
XLogP-0.78
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 5-0.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-(3-aminoazetidin-1-yl)-2-methylpropanoate
CID 65250331
ethyl 3-[3-(aminomethyl)pyrrolidin-1-yl]-2-methylpropanoate
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ethyl 3-(4-cyclopentylpiperazin-1-yl)-2-methylpropanoate
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ethyl 2-(methylamino)-3-(4-propan-2-ylpiperidin-1-yl)propanoate
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ethyl 3-(4-hydroxy-4-methylpiperidin-1-yl)-2-methylpropanoate
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ethyl 2-methyl-3-(4-trimethylsilylpiperazin-1-yl)propanoate
CID 140660680
ethyl 2-(propan-2-ylamino)-3-(4-propan-2-ylpiperidin-1-yl)propanoate
CID 103501963
ethyl 3-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]butanoate
CID 79411173
diethyl (2S)-2-methylpentanedioate
CID 89120789
ethyl (2S)-4-cyclohexyl-2-methylbutanoate
CID 59355198
ethyl 2-methylhexanoate
CID 12714009
ethyl 3-[3-(diethylamino)pyrrolidin-1-yl]-2-(propan-2-ylamino)propanoate
CID 63165603

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylpropanoate?
The IUPAC name of ethyl 3-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylpropanoate (CID 79410419) is ethyl 3-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylpropanoate.
What is the SMILES notation for ethyl 3-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylpropanoate?
The canonical SMILES for ethyl 3-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylpropanoate is CCOC(=O)C(C)CN1C[C@@H](O)[C@@H](O)C1.
What is the InChIKey of ethyl 3-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylpropanoate?
The InChIKey is JWWMAAVWBHKHDD-CBLAIPOGSA-N. The full InChI is InChI=1S/C10H19NO4/c1-3-15-10(14)7(2)4-11-5-8(12)9(13)6-11/h7-9,12-13H,3-6H2,1-2H3/t7?,8-,9+.
What are the key properties of ethyl 3-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylpropanoate?
ethyl 3-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylpropanoate has a molecular weight of 217.26 g/mol, XLogP of -0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylpropanoate is sourced from PubChem (CID 79410419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).