ethyl (1R,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-[(2-methylhydrazinyl)methylideneamino]cyclopentane-1-carboxylate;2,2,2-trifluoroacetic acid

C20H35F3N4O5 — CID 20586294

IUPACethyl (1R,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-[(2-methylhydrazinyl)methylideneamino]cyclopentane-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)[C@@H]1C[C@@H]([C@@H](NC(C)=O)C(CC)CC)[C@H](/N=C/NNC)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H34N4O3.C2HF3O2/c1-6-13(7-2)17(22-12(4)23)15-9-14(18(24)25-8-3)10-16(15)20-11-21-19-5;3-2(4,5)1(6)7/h11,13-17,19H,6-10H2,1-5H3,(H,20,21)(H,22,23);(H,6,7)/t14-,15-,16-,17+;/m1./s1
InChIKeyHMHGBCAFKBSNEE-COQBOHPESA-N
MW468.52 g/mol
LogP2.27
Rot. Bonds10

About ethyl (1R,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-[(2-methylhydrazinyl)methylideneamino]cyclopentane-1-carboxylate;2,2,2-trifluoroacetic acid

ethyl (1R,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-[(2-methylhydrazinyl)methylideneamino]cyclopentane-1-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 20586294) has the molecular formula C20H35F3N4O5 and a molecular weight of 468.52 g/mol. Its IUPAC name is ethyl (1R,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-[(2-methylhydrazinyl)methylideneamino]cyclopentane-1-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl (1R,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-[(2-methylhydrazinyl)methylideneamino]cyclopentane-1-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID20586294
Molecular FormulaC20H35F3N4O5
Molecular Weight468.52 g/mol
Exact Mass468.26
IUPAC Nameethyl (1R,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-[(2-methylhydrazinyl)methylideneamino]cyclopentane-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)[C@@H]1C[C@@H]([C@@H](NC(C)=O)C(CC)CC)[C@H](/N=C/NNC)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H34N4O3.C2HF3O2/c1-6-13(7-2)17(22-12(4)23)15-9-14(18(24)25-8-3)10-16(15)20-11-21-19-5;3-2(4,5)1(6)7/h11,13-17,19H,6-10H2,1-5H3,(H,20,21)(H,22,23);(H,6,7)/t14-,15-,16-,17+;/m1./s1
InChIKeyHMHGBCAFKBSNEE-COQBOHPESA-N
XLogP2.27
TPSA129.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-[(2-methylhydrazinyl)methylideneamino]cyclopentane-1-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl (1R,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-[(2-methylhydrazinyl)methylideneamino]cyclopentane-1-carboxylate;2,2,2-trifluoroacetic acid (CID 20586294) is ethyl (1R,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-[(2-methylhydrazinyl)methylideneamino]cyclopentane-1-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl (1R,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-[(2-methylhydrazinyl)methylideneamino]cyclopentane-1-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl (1R,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-[(2-methylhydrazinyl)methylideneamino]cyclopentane-1-carboxylate;2,2,2-trifluoroacetic acid is CCOC(=O)[C@@H]1C[C@@H]([C@@H](NC(C)=O)C(CC)CC)[C@H](/N=C/NNC)C1.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl (1R,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-[(2-methylhydrazinyl)methylideneamino]cyclopentane-1-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is HMHGBCAFKBSNEE-COQBOHPESA-N. The full InChI is InChI=1S/C18H34N4O3.C2HF3O2/c1-6-13(7-2)17(22-12(4)23)15-9-14(18(24)25-8-3)10-16(15)20-11-21-19-5;3-2(4,5)1(6)7/h11,13-17,19H,6-10H2,1-5H3,(H,20,21)(H,22,23);(H,6,7)/t14-,15-,16-,17+;/m1./s1.
What are the key properties of ethyl (1R,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-[(2-methylhydrazinyl)methylideneamino]cyclopentane-1-carboxylate;2,2,2-trifluoroacetic acid?
ethyl (1R,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-[(2-methylhydrazinyl)methylideneamino]cyclopentane-1-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 468.52 g/mol, XLogP of 2.27, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-[(2-methylhydrazinyl)methylideneamino]cyclopentane-1-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 20586294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).