N-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-methylpyrrolidin-2-yl]acetamide

C8H16N2O4 — CID 72699266

IUPACN-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-methylpyrrolidin-2-yl]acetamide
SMILESCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)N1C
InChIInChI=1S/C8H16N2O4/c1-4(12)9-8-7(14)6(13)5(3-11)10(8)2/h5-8,11,13-14H,3H2,1-2H3,(H,9,12)/t5-,6-,7+,8+/m1/s1
InChIKeyUJIOKFUXCZFXKH-NGJRWZKOSA-N
MW204.23 g/mol
LogP-2.52
Rot. Bonds2

About N-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-methylpyrrolidin-2-yl]acetamide

N-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-methylpyrrolidin-2-yl]acetamide (PubChem CID 72699266) has the molecular formula C8H16N2O4 and a molecular weight of 204.23 g/mol. Its IUPAC name is N-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-methylpyrrolidin-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-methylpyrrolidin-2-yl]acetamide
PubChem CID72699266
Molecular FormulaC8H16N2O4
Molecular Weight204.23 g/mol
Exact Mass204.11
IUPAC NameN-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-methylpyrrolidin-2-yl]acetamide
SMILESCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)N1C
InChIInChI=1S/C8H16N2O4/c1-4(12)9-8-7(14)6(13)5(3-11)10(8)2/h5-8,11,13-14H,3H2,1-2H3,(H,9,12)/t5-,6-,7+,8+/m1/s1
InChIKeyUJIOKFUXCZFXKH-NGJRWZKOSA-N
XLogP-2.52
TPSA93.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 5-2.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-methylpyrrolidin-2-yl]acetamide?
The IUPAC name of N-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-methylpyrrolidin-2-yl]acetamide (CID 72699266) is N-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-methylpyrrolidin-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-methylpyrrolidin-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-methylpyrrolidin-2-yl]acetamide is CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)N1C.
What is the InChIKey of N-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-methylpyrrolidin-2-yl]acetamide?
The InChIKey is UJIOKFUXCZFXKH-NGJRWZKOSA-N. The full InChI is InChI=1S/C8H16N2O4/c1-4(12)9-8-7(14)6(13)5(3-11)10(8)2/h5-8,11,13-14H,3H2,1-2H3,(H,9,12)/t5-,6-,7+,8+/m1/s1.
What are the key properties of N-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-methylpyrrolidin-2-yl]acetamide?
N-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-methylpyrrolidin-2-yl]acetamide has a molecular weight of 204.23 g/mol, XLogP of -2.52, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-methylpyrrolidin-2-yl]acetamide is sourced from PubChem (CID 72699266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).