N-[[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-3-methylbutanamide

C11H22N2O4 — CID 144581192

IUPACN-[[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NCC1N[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C11H22N2O4/c1-6(2)3-9(15)12-4-7-10(16)11(17)8(5-14)13-7/h6-8,10-11,13-14,16-17H,3-5H2,1-2H3,(H,12,15)/t7?,8-,10-,11-/m1/s1
InChIKeyLKTKKGRQTMFPEG-QGPDOHACSA-N
MW246.31 g/mol
LogP-1.80
Rot. Bonds5

About N-[[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-3-methylbutanamide

N-[[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-3-methylbutanamide (PubChem CID 144581192) has the molecular formula C11H22N2O4 and a molecular weight of 246.31 g/mol. Its IUPAC name is N-[[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-3-methylbutanamide
PubChem CID144581192
Molecular FormulaC11H22N2O4
Molecular Weight246.31 g/mol
Exact Mass246.16
IUPAC NameN-[[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NCC1N[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C11H22N2O4/c1-6(2)3-9(15)12-4-7-10(16)11(17)8(5-14)13-7/h6-8,10-11,13-14,16-17H,3-5H2,1-2H3,(H,12,15)/t7?,8-,10-,11-/m1/s1
InChIKeyLKTKKGRQTMFPEG-QGPDOHACSA-N
XLogP-1.80
TPSA101.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 5-1.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-3-methylbutanamide?
The IUPAC name of N-[[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-3-methylbutanamide (CID 144581192) is N-[[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-3-methylbutanamide.
What is the SMILES notation for N-[[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-3-methylbutanamide?
The canonical SMILES for N-[[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-3-methylbutanamide is CC(C)CC(=O)NCC1N[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of N-[[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-3-methylbutanamide?
The InChIKey is LKTKKGRQTMFPEG-QGPDOHACSA-N. The full InChI is InChI=1S/C11H22N2O4/c1-6(2)3-9(15)12-4-7-10(16)11(17)8(5-14)13-7/h6-8,10-11,13-14,16-17H,3-5H2,1-2H3,(H,12,15)/t7?,8-,10-,11-/m1/s1.
What are the key properties of N-[[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-3-methylbutanamide?
N-[[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-3-methylbutanamide has a molecular weight of 246.31 g/mol, XLogP of -1.80, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-3-methylbutanamide is sourced from PubChem (CID 144581192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).