methyl 3-[(3R,4S)-3,4-difluorocyclopentyl]-2-phenylmethoxycarbonyliminopropanoate

C17H19F2NO4 — CID 91268959

IUPACmethyl 3-[(3R,4S)-3,4-difluorocyclopentyl]-2-phenylmethoxycarbonyliminopropanoate
SMILESCOC(=O)C(CC1C[C@@H](F)[C@@H](F)C1)=NC(=O)OCc1ccccc1
InChIInChI=1S/C17H19F2NO4/c1-23-16(21)15(9-12-7-13(18)14(19)8-12)20-17(22)24-10-11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/t12?,13-,14+
InChIKeyMKJUWBDTFVHJFX-AGUYFDCRSA-N
MW339.34 g/mol
LogP3.41
Rot. Bonds5

About methyl 3-[(3R,4S)-3,4-difluorocyclopentyl]-2-phenylmethoxycarbonyliminopropanoate

methyl 3-[(3R,4S)-3,4-difluorocyclopentyl]-2-phenylmethoxycarbonyliminopropanoate (PubChem CID 91268959) has the molecular formula C17H19F2NO4 and a molecular weight of 339.34 g/mol. Its IUPAC name is methyl 3-[(3R,4S)-3,4-difluorocyclopentyl]-2-phenylmethoxycarbonyliminopropanoate.

Molecular Properties

Compound Namemethyl 3-[(3R,4S)-3,4-difluorocyclopentyl]-2-phenylmethoxycarbonyliminopropanoate
PubChem CID91268959
Molecular FormulaC17H19F2NO4
Molecular Weight339.34 g/mol
Exact Mass339.13
IUPAC Namemethyl 3-[(3R,4S)-3,4-difluorocyclopentyl]-2-phenylmethoxycarbonyliminopropanoate
SMILESCOC(=O)C(CC1C[C@@H](F)[C@@H](F)C1)=NC(=O)OCc1ccccc1
InChIInChI=1S/C17H19F2NO4/c1-23-16(21)15(9-12-7-13(18)14(19)8-12)20-17(22)24-10-11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/t12?,13-,14+
InChIKeyMKJUWBDTFVHJFX-AGUYFDCRSA-N
XLogP3.41
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E)-3,3,3-trifluoro-2-phenylmethoxycarbonyliminopropanoate
CID 5706450
Ethyl 2-{[(benzyloxy)carbonyl]imino}-3,3,3-trifluoropropanoate
CID 2758803
Methyl 3,3,3-trifluoro-2-phenylmethoxycarbonyliminopropanoate
CID 2759809
Methyl 2-benzyloxycarbonylimino-3,3,3-trifluoropropionate
CID 6197807
ethyl (2Z)-3,3,3-trifluoro-2-phenylmethoxycarbonyliminopropanoate
CID 6387543
Benzyl 4,4,4-trifluoro-2-methyl-3-methyliminobutanoate
CID 54254047
Ethyl 3-(2,2,2-trifluoro-1-phenylethoxy)carbonyliminobutanoate
CID 57300979
Ethyl 3-[[3-(trifluoromethyl)phenyl]methoxycarbonylimino]butanoate
CID 57304810
3-(2,5-Difluorophenyl)-3-phenylmethoxycarbonyliminopropanoic acid
CID 90749253
Methyl 3-(2,6-difluorophenyl)-2-phenylmethoxycarbonyliminopropanoate
CID 90796668
Methyl 4,4-difluoro-2-phenylmethoxycarbonyliminobutanoate
CID 90861649
Methyl 5,5,5-trifluoro-2-phenylmethoxycarbonyliminopentanoate
CID 90943880

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3R,4S)-3,4-difluorocyclopentyl]-2-phenylmethoxycarbonyliminopropanoate?
The IUPAC name of methyl 3-[(3R,4S)-3,4-difluorocyclopentyl]-2-phenylmethoxycarbonyliminopropanoate (CID 91268959) is methyl 3-[(3R,4S)-3,4-difluorocyclopentyl]-2-phenylmethoxycarbonyliminopropanoate.
What is the SMILES notation for methyl 3-[(3R,4S)-3,4-difluorocyclopentyl]-2-phenylmethoxycarbonyliminopropanoate?
The canonical SMILES for methyl 3-[(3R,4S)-3,4-difluorocyclopentyl]-2-phenylmethoxycarbonyliminopropanoate is COC(=O)C(CC1C[C@@H](F)[C@@H](F)C1)=NC(=O)OCc1ccccc1.
What is the InChIKey of methyl 3-[(3R,4S)-3,4-difluorocyclopentyl]-2-phenylmethoxycarbonyliminopropanoate?
The InChIKey is MKJUWBDTFVHJFX-AGUYFDCRSA-N. The full InChI is InChI=1S/C17H19F2NO4/c1-23-16(21)15(9-12-7-13(18)14(19)8-12)20-17(22)24-10-11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/t12?,13-,14+.
What are the key properties of methyl 3-[(3R,4S)-3,4-difluorocyclopentyl]-2-phenylmethoxycarbonyliminopropanoate?
methyl 3-[(3R,4S)-3,4-difluorocyclopentyl]-2-phenylmethoxycarbonyliminopropanoate has a molecular weight of 339.34 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3R,4S)-3,4-difluorocyclopentyl]-2-phenylmethoxycarbonyliminopropanoate is sourced from PubChem (CID 91268959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).