methyl (3R,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-aminocyclopentene-1-carboxylate

C15H26N2O3 — CID 20586285

IUPACmethyl (3R,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-aminocyclopentene-1-carboxylate
SMILESCCC(CC)[C@H](NC(C)=O)[C@@H]1C=C(C(=O)OC)C[C@H]1N
InChIInChI=1S/C15H26N2O3/c1-5-10(6-2)14(17-9(3)18)12-7-11(8-13(12)16)15(19)20-4/h7,10,12-14H,5-6,8,16H2,1-4H3,(H,17,18)/t12-,13-,14+/m1/s1
InChIKeyMZEIDEBVKLSMNQ-MCIONIFRSA-N
MW282.38 g/mol
LogP1.37
Rot. Bonds6

About methyl (3R,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-aminocyclopentene-1-carboxylate

methyl (3R,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-aminocyclopentene-1-carboxylate (PubChem CID 20586285) has the molecular formula C15H26N2O3 and a molecular weight of 282.38 g/mol. Its IUPAC name is methyl (3R,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-aminocyclopentene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-aminocyclopentene-1-carboxylate
PubChem CID20586285
Molecular FormulaC15H26N2O3
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC Namemethyl (3R,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-aminocyclopentene-1-carboxylate
SMILESCCC(CC)[C@H](NC(C)=O)[C@@H]1C=C(C(=O)OC)C[C@H]1N
InChIInChI=1S/C15H26N2O3/c1-5-10(6-2)14(17-9(3)18)12-7-11(8-13(12)16)15(19)20-4/h7,10,12-14H,5-6,8,16H2,1-4H3,(H,17,18)/t12-,13-,14+/m1/s1
InChIKeyMZEIDEBVKLSMNQ-MCIONIFRSA-N
XLogP1.37
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-aminocyclopentene-1-carboxylate?
The IUPAC name of methyl (3R,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-aminocyclopentene-1-carboxylate (CID 20586285) is methyl (3R,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-aminocyclopentene-1-carboxylate.
What is the SMILES notation for methyl (3R,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-aminocyclopentene-1-carboxylate?
The canonical SMILES for methyl (3R,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-aminocyclopentene-1-carboxylate is CCC(CC)[C@H](NC(C)=O)[C@@H]1C=C(C(=O)OC)C[C@H]1N.
What is the InChIKey of methyl (3R,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-aminocyclopentene-1-carboxylate?
The InChIKey is MZEIDEBVKLSMNQ-MCIONIFRSA-N. The full InChI is InChI=1S/C15H26N2O3/c1-5-10(6-2)14(17-9(3)18)12-7-11(8-13(12)16)15(19)20-4/h7,10,12-14H,5-6,8,16H2,1-4H3,(H,17,18)/t12-,13-,14+/m1/s1.
What are the key properties of methyl (3R,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-aminocyclopentene-1-carboxylate?
methyl (3R,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-aminocyclopentene-1-carboxylate has a molecular weight of 282.38 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-aminocyclopentene-1-carboxylate is sourced from PubChem (CID 20586285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).