trans-(1R,2R)-2-ethyl-1-[2-[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylic acid

C17H27NO6 — CID 123389754

IUPACtrans-(1R,2R)-2-ethyl-1-[2-[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylic acid
SMILESCC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C17H27NO6/c1-5-10-7-17(10,14(21)22)8-13(20)12-6-11(19)9-18(12)15(23)24-16(2,3)4/h10-12,19H,5-9H2,1-4H3,(H,21,22)/t10-,11-,12+,17-/m1/s1
InChIKeyDAUPOTIIKIDEAZ-YXPOGWMNSA-N
MW341.40 g/mol
LogP1.82
Rot. Bonds5

About trans-(1R,2R)-2-ethyl-1-[2-[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylic acid

trans-(1R,2R)-2-ethyl-1-[2-[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylic acid (PubChem CID 123389754) has the molecular formula C17H27NO6 and a molecular weight of 341.40 g/mol. Its IUPAC name is trans-(1R,2R)-2-ethyl-1-[2-[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-ethyl-1-[2-[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylic acid
PubChem CID123389754
Molecular FormulaC17H27NO6
Molecular Weight341.40 g/mol
Exact Mass341.18
IUPAC Nametrans-(1R,2R)-2-ethyl-1-[2-[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylic acid
SMILESCC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C17H27NO6/c1-5-10-7-17(10,14(21)22)8-13(20)12-6-11(19)9-18(12)15(23)24-16(2,3)4/h10-12,19H,5-9H2,1-4H3,(H,21,22)/t10-,11-,12+,17-/m1/s1
InChIKeyDAUPOTIIKIDEAZ-YXPOGWMNSA-N
XLogP1.82
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze trans-(1R,2R)-2-ethyl-1-[2-[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-ethyl-1-[2-[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-ethyl-1-[2-[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylic acid (CID 123389754) is trans-(1R,2R)-2-ethyl-1-[2-[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-ethyl-1-[2-[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-ethyl-1-[2-[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylic acid is CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of trans-(1R,2R)-2-ethyl-1-[2-[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylic acid?
The InChIKey is DAUPOTIIKIDEAZ-YXPOGWMNSA-N. The full InChI is InChI=1S/C17H27NO6/c1-5-10-7-17(10,14(21)22)8-13(20)12-6-11(19)9-18(12)15(23)24-16(2,3)4/h10-12,19H,5-9H2,1-4H3,(H,21,22)/t10-,11-,12+,17-/m1/s1.
What are the key properties of trans-(1R,2R)-2-ethyl-1-[2-[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylic acid?
trans-(1R,2R)-2-ethyl-1-[2-[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylic acid has a molecular weight of 341.40 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-ethyl-1-[2-[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 123389754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).