(4S)-4-(2-methylpropyl)-1-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl]pyrrolidin-2-one

C14H25NO6 — CID 171394589

IUPAC(4S)-4-(2-methylpropyl)-1-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl]pyrrolidin-2-one
SMILESCC(C)C[C@H]1CC(=O)N(CC2(O)OC[C@@H](O)[C@@H](O)[C@@H]2O)C1
InChIInChI=1S/C14H25NO6/c1-8(2)3-9-4-11(17)15(5-9)7-14(20)13(19)12(18)10(16)6-21-14/h8-10,12-13,16,18-20H,3-7H2,1-2H3/t9-,10+,12+,13-,14?/m0/s1
InChIKeyAZUXUOROLIYZMA-WKYGICIJSA-N
MW303.36 g/mol
LogP-1.32
Rot. Bonds4

About (4S)-4-(2-methylpropyl)-1-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl]pyrrolidin-2-one

(4S)-4-(2-methylpropyl)-1-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl]pyrrolidin-2-one (PubChem CID 171394589) has the molecular formula C14H25NO6 and a molecular weight of 303.36 g/mol. Its IUPAC name is (4S)-4-(2-methylpropyl)-1-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-(2-methylpropyl)-1-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl]pyrrolidin-2-one
PubChem CID171394589
Molecular FormulaC14H25NO6
Molecular Weight303.36 g/mol
Exact Mass303.17
IUPAC Name(4S)-4-(2-methylpropyl)-1-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl]pyrrolidin-2-one
SMILESCC(C)C[C@H]1CC(=O)N(CC2(O)OC[C@@H](O)[C@@H](O)[C@@H]2O)C1
InChIInChI=1S/C14H25NO6/c1-8(2)3-9-4-11(17)15(5-9)7-14(20)13(19)12(18)10(16)6-21-14/h8-10,12-13,16,18-20H,3-7H2,1-2H3/t9-,10+,12+,13-,14?/m0/s1
InChIKeyAZUXUOROLIYZMA-WKYGICIJSA-N
XLogP-1.32
TPSA110.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 5-1.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-methylpropyl)-1-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl]pyrrolidin-2-one?
The IUPAC name of (4S)-4-(2-methylpropyl)-1-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl]pyrrolidin-2-one (CID 171394589) is (4S)-4-(2-methylpropyl)-1-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for (4S)-4-(2-methylpropyl)-1-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for (4S)-4-(2-methylpropyl)-1-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl]pyrrolidin-2-one is CC(C)C[C@H]1CC(=O)N(CC2(O)OC[C@@H](O)[C@@H](O)[C@@H]2O)C1.
What is the InChIKey of (4S)-4-(2-methylpropyl)-1-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl]pyrrolidin-2-one?
The InChIKey is AZUXUOROLIYZMA-WKYGICIJSA-N. The full InChI is InChI=1S/C14H25NO6/c1-8(2)3-9-4-11(17)15(5-9)7-14(20)13(19)12(18)10(16)6-21-14/h8-10,12-13,16,18-20H,3-7H2,1-2H3/t9-,10+,12+,13-,14?/m0/s1.
What are the key properties of (4S)-4-(2-methylpropyl)-1-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl]pyrrolidin-2-one?
(4S)-4-(2-methylpropyl)-1-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl]pyrrolidin-2-one has a molecular weight of 303.36 g/mol, XLogP of -1.32, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-methylpropyl)-1-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 171394589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).