2-[(2S,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl acetate

C9H17NO5 — CID 54078648

IUPAC2-[(2S,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl acetate
SMILESCC(=O)OCCN1C[C@H](O)[C@@H](O)[C@@H]1CO
InChIInChI=1S/C9H17NO5/c1-6(12)15-3-2-10-4-8(13)9(14)7(10)5-11/h7-9,11,13-14H,2-5H2,1H3/t7-,8-,9-/m0/s1
InChIKeyMLMZDEVNCGEVAO-CIUDSAMLSA-N
MW219.24 g/mol
LogP-2.05
Rot. Bonds4

About 2-[(2S,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl acetate

2-[(2S,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl acetate (PubChem CID 54078648) has the molecular formula C9H17NO5 and a molecular weight of 219.24 g/mol. Its IUPAC name is 2-[(2S,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl acetate.

Molecular Properties

Compound Name2-[(2S,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl acetate
PubChem CID54078648
Molecular FormulaC9H17NO5
Molecular Weight219.24 g/mol
Exact Mass219.11
IUPAC Name2-[(2S,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl acetate
SMILESCC(=O)OCCN1C[C@H](O)[C@@H](O)[C@@H]1CO
InChIInChI=1S/C9H17NO5/c1-6(12)15-3-2-10-4-8(13)9(14)7(10)5-11/h7-9,11,13-14H,2-5H2,1H3/t7-,8-,9-/m0/s1
InChIKeyMLMZDEVNCGEVAO-CIUDSAMLSA-N
XLogP-2.05
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 5-2.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl acetate?
The IUPAC name of 2-[(2S,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl acetate (CID 54078648) is 2-[(2S,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl acetate.
What is the SMILES notation for 2-[(2S,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl acetate?
The canonical SMILES for 2-[(2S,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl acetate is CC(=O)OCCN1C[C@H](O)[C@@H](O)[C@@H]1CO.
What is the InChIKey of 2-[(2S,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl acetate?
The InChIKey is MLMZDEVNCGEVAO-CIUDSAMLSA-N. The full InChI is InChI=1S/C9H17NO5/c1-6(12)15-3-2-10-4-8(13)9(14)7(10)5-11/h7-9,11,13-14H,2-5H2,1H3/t7-,8-,9-/m0/s1.
What are the key properties of 2-[(2S,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl acetate?
2-[(2S,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl acetate has a molecular weight of 219.24 g/mol, XLogP of -2.05, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl acetate is sourced from PubChem (CID 54078648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).