ethyl N-[(1S)-3-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate

C17H18N4O6 — CID 126007169

IUPACethyl N-[(1S)-3-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate
SMILESCCOC(=O)N[C@@H](CC(=O)N/N=C\c1ccc([N+](=O)[O-])o1)c1ccccc1
InChIInChI=1S/C17H18N4O6/c1-2-26-17(23)19-14(12-6-4-3-5-7-12)10-15(22)20-18-11-13-8-9-16(27-13)21(24)25/h3-9,11,14H,2,10H2,1H3,(H,19,23)(H,20,22)/b18-11-/t14-/m0/s1
InChIKeyXLZITESHRJJUQV-DZBQEORWSA-N
MW374.35 g/mol
LogP2.52
Rot. Bonds8

About ethyl N-[(1S)-3-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate

ethyl N-[(1S)-3-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate (PubChem CID 126007169) has the molecular formula C17H18N4O6 and a molecular weight of 374.35 g/mol. Its IUPAC name is ethyl N-[(1S)-3-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(1S)-3-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate
PubChem CID126007169
Molecular FormulaC17H18N4O6
Molecular Weight374.35 g/mol
Exact Mass374.12
IUPAC Nameethyl N-[(1S)-3-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate
SMILESCCOC(=O)N[C@@H](CC(=O)N/N=C\c1ccc([N+](=O)[O-])o1)c1ccccc1
InChIInChI=1S/C17H18N4O6/c1-2-26-17(23)19-14(12-6-4-3-5-7-12)10-15(22)20-18-11-13-8-9-16(27-13)21(24)25/h3-9,11,14H,2,10H2,1H3,(H,19,23)(H,20,22)/b18-11-/t14-/m0/s1
InChIKeyXLZITESHRJJUQV-DZBQEORWSA-N
XLogP2.52
TPSA136.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-2-phenoxyacetamide
CID 6322955
N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-2-phenylsulfanylacetamide
CID 100801815
ethyl N-[(1R)-3-[(2Z)-2-[[4-(2-anilino-2-oxoethoxy)phenyl]methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate
CID 126011213
ethyl N-[(1S)-3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate
CID 137127495
N-[(5-nitrofuran-2-yl)methylideneamino]-3-phenylpropanamide
CID 913455
ethyl N-[(1R)-3-[(2Z)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-3-oxo-1-phenylpropyl]carbamate
CID 137127460
ethyl N-[(1S)-3-[(2Z)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate
CID 137127339
N-[2-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 6893438
N-[(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 569827
2-[4-[(2S)-butan-2-yl]phenoxy]-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide
CID 7355336
2-[3-[(Z)-[[(3R)-3-(ethoxycarbonylamino)-3-phenylpropanoyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 126008937
2-hydroxyethyl N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]carbamate
CID 6433366

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(1S)-3-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate?
The IUPAC name of ethyl N-[(1S)-3-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate (CID 126007169) is ethyl N-[(1S)-3-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate.
What is the SMILES notation for ethyl N-[(1S)-3-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate?
The canonical SMILES for ethyl N-[(1S)-3-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate is CCOC(=O)N[C@@H](CC(=O)N/N=C\c1ccc([N+](=O)[O-])o1)c1ccccc1.
What is the InChIKey of ethyl N-[(1S)-3-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate?
The InChIKey is XLZITESHRJJUQV-DZBQEORWSA-N. The full InChI is InChI=1S/C17H18N4O6/c1-2-26-17(23)19-14(12-6-4-3-5-7-12)10-15(22)20-18-11-13-8-9-16(27-13)21(24)25/h3-9,11,14H,2,10H2,1H3,(H,19,23)(H,20,22)/b18-11-/t14-/m0/s1.
What are the key properties of ethyl N-[(1S)-3-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate?
ethyl N-[(1S)-3-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate has a molecular weight of 374.35 g/mol, XLogP of 2.52, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(1S)-3-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate is sourced from PubChem (CID 126007169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).