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

C10H19NO4 — CID 79411173

IUPACethyl 3-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]butanoate
SMILESCCOC(=O)CC(C)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C10H19NO4/c1-3-15-10(14)4-7(2)11-5-8(12)9(13)6-11/h7-9,12-13H,3-6H2,1-2H3/t7?,8-,9+
InChIKeyKIUUXTVYLBTSEC-CBLAIPOGSA-N
MW217.26 g/mol
LogP-0.63
Rot. Bonds4

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

ethyl 3-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]butanoate (PubChem CID 79411173) 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]butanoate.

Molecular Properties

Compound Nameethyl 3-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]butanoate
PubChem CID79411173
Molecular FormulaC10H19NO4
Molecular Weight217.26 g/mol
Exact Mass217.13
IUPAC Nameethyl 3-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]butanoate
SMILESCCOC(=O)CC(C)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C10H19NO4/c1-3-15-10(14)4-7(2)11-5-8(12)9(13)6-11/h7-9,12-13H,3-6H2,1-2H3/t7?,8-,9+
InChIKeyKIUUXTVYLBTSEC-CBLAIPOGSA-N
XLogP-0.63
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 ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 65249618
ethyl 3-(4-hydroxypiperidin-1-yl)butanoate
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ethyl 3-[(3R)-3-aminopiperidin-1-yl]butanoate
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ethyl (3R)-1-(4-ethoxy-4-oxobutan-2-yl)piperidine-3-carboxylate
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ethyl 1-(4-ethoxy-4-oxobutan-2-yl)piperidine-3-carboxylate
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ethyl 3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)butanoate
CID 79935337
ethyl (3S)-3-[(1R,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]butanoate
CID 98113502
ethyl 3-(4-methylsulfonylpiperazin-1-yl)butanoate
CID 62993635
ethyl 3-[4-(cyclopropylmethylamino)piperidin-1-yl]butanoate
CID 115307352
ethyl 3-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylpropanoate
CID 79410419
ethyl 4-(3,4-dihydroxypyrrolidin-1-yl)-4-oxobutanoate
CID 106668262

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]butanoate?
The IUPAC name of ethyl 3-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]butanoate (CID 79411173) is ethyl 3-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]butanoate.
What is the SMILES notation for ethyl 3-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]butanoate?
The canonical SMILES for ethyl 3-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]butanoate is CCOC(=O)CC(C)N1C[C@@H](O)[C@@H](O)C1.
What is the InChIKey of ethyl 3-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]butanoate?
The InChIKey is KIUUXTVYLBTSEC-CBLAIPOGSA-N. The full InChI is InChI=1S/C10H19NO4/c1-3-15-10(14)4-7(2)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]butanoate?
ethyl 3-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]butanoate has a molecular weight of 217.26 g/mol, XLogP of -0.63, 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]butanoate is sourced from PubChem (CID 79411173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).