(3R)-3-[(2S,4R)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carbonyl]heptanoic acid

C17H29NO6 — CID 23520168

IUPAC(3R)-3-[(2S,4R)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carbonyl]heptanoic acid
SMILESCCCC[C@H](CC(=O)O)C(=O)N1C[C@H](O)C[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO6/c1-5-6-7-11(8-14(20)21)15(22)18-10-12(19)9-13(18)16(23)24-17(2,3)4/h11-13,19H,5-10H2,1-4H3,(H,20,21)/t11-,12-,13+/m1/s1
InChIKeyXPVZXPMGUBVTSX-UPJWGTAASA-N
MW343.42 g/mol
LogP1.57
Rot. Bonds7

About (3R)-3-[(2S,4R)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carbonyl]heptanoic acid

(3R)-3-[(2S,4R)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carbonyl]heptanoic acid (PubChem CID 23520168) has the molecular formula C17H29NO6 and a molecular weight of 343.42 g/mol. Its IUPAC name is (3R)-3-[(2S,4R)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carbonyl]heptanoic acid.

Molecular Properties

Compound Name(3R)-3-[(2S,4R)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carbonyl]heptanoic acid
PubChem CID23520168
Molecular FormulaC17H29NO6
Molecular Weight343.42 g/mol
Exact Mass343.20
IUPAC Name(3R)-3-[(2S,4R)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carbonyl]heptanoic acid
SMILESCCCC[C@H](CC(=O)O)C(=O)N1C[C@H](O)C[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO6/c1-5-6-7-11(8-14(20)21)15(22)18-10-12(19)9-13(18)16(23)24-17(2,3)4/h11-13,19H,5-10H2,1-4H3,(H,20,21)/t11-,12-,13+/m1/s1
InChIKeyXPVZXPMGUBVTSX-UPJWGTAASA-N
XLogP1.57
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2S,4R)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carbonyl]heptanoic acid?
The IUPAC name of (3R)-3-[(2S,4R)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carbonyl]heptanoic acid (CID 23520168) is (3R)-3-[(2S,4R)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carbonyl]heptanoic acid.
What is the SMILES notation for (3R)-3-[(2S,4R)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carbonyl]heptanoic acid?
The canonical SMILES for (3R)-3-[(2S,4R)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carbonyl]heptanoic acid is CCCC[C@H](CC(=O)O)C(=O)N1C[C@H](O)C[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of (3R)-3-[(2S,4R)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carbonyl]heptanoic acid?
The InChIKey is XPVZXPMGUBVTSX-UPJWGTAASA-N. The full InChI is InChI=1S/C17H29NO6/c1-5-6-7-11(8-14(20)21)15(22)18-10-12(19)9-13(18)16(23)24-17(2,3)4/h11-13,19H,5-10H2,1-4H3,(H,20,21)/t11-,12-,13+/m1/s1.
What are the key properties of (3R)-3-[(2S,4R)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carbonyl]heptanoic acid?
(3R)-3-[(2S,4R)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carbonyl]heptanoic acid has a molecular weight of 343.42 g/mol, XLogP of 1.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(2S,4R)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carbonyl]heptanoic acid is sourced from PubChem (CID 23520168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).