ethyl 4-oxo-2-[[(1R,2S)-2-phenylcyclopropyl]amino]furan-3-carboxylate

C16H17NO4 — CID 70401985

IUPACethyl 4-oxo-2-[[(1R,2S)-2-phenylcyclopropyl]amino]furan-3-carboxylate
SMILESCCOC(=O)C1=C(N[C@@H]2C[C@H]2c2ccccc2)OCC1=O
InChIInChI=1S/C16H17NO4/c1-2-20-16(19)14-13(18)9-21-15(14)17-12-8-11(12)10-6-4-3-5-7-10/h3-7,11-12,17H,2,8-9H2,1H3/t11-,12+/m0/s1
InChIKeyIPBVXNACNULKOS-NWDGAFQWSA-N
MW287.32 g/mol
LogP1.51
Rot. Bonds5

About ethyl 4-oxo-2-[[(1R,2S)-2-phenylcyclopropyl]amino]furan-3-carboxylate

ethyl 4-oxo-2-[[(1R,2S)-2-phenylcyclopropyl]amino]furan-3-carboxylate (PubChem CID 70401985) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is ethyl 4-oxo-2-[[(1R,2S)-2-phenylcyclopropyl]amino]furan-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-2-[[(1R,2S)-2-phenylcyclopropyl]amino]furan-3-carboxylate
PubChem CID70401985
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Nameethyl 4-oxo-2-[[(1R,2S)-2-phenylcyclopropyl]amino]furan-3-carboxylate
SMILESCCOC(=O)C1=C(N[C@@H]2C[C@H]2c2ccccc2)OCC1=O
InChIInChI=1S/C16H17NO4/c1-2-20-16(19)14-13(18)9-21-15(14)17-12-8-11(12)10-6-4-3-5-7-10/h3-7,11-12,17H,2,8-9H2,1H3/t11-,12+/m0/s1
InChIKeyIPBVXNACNULKOS-NWDGAFQWSA-N
XLogP1.51
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(4-hydroxycyclohexyl)amino]-4-oxofuran-3-carboxylate
CID 86708360
ethyl 4-oxo-2-(4-phenylmethoxyanilino)furan-3-carboxylate
CID 139075631
ethyl 2-(4-chloro-2-methylanilino)-4-oxofuran-3-carboxylate
CID 118194872
ethyl 2-[(4-methylpiperazin-1-yl)amino]-4-oxofuran-3-carboxylate
CID 86708397
ethyl 2-[2-methyl-4-(pyrimidin-2-ylmethoxy)anilino]-4-oxofuran-3-carboxylate
CID 86708392
potassium;ethyl 2-(3-nitroanilino)-4-oxofuran-3-carboxylate;hydride
CID 173403446
ethyl (4R)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-5-carboxylate
CID 757835
ethyl 2-phenylcyclopropane-1-carboxylate;2-phenylcyclopropane-1-carboxylic acid
CID 70636165
2-[(2-phenylcyclopropyl)amino]butanamide
CID 62901755
ethyl 2,2-dimethyl-4-oxo-6-phenyl-3H-pyran-5-carboxylate
CID 12525627
N-[(1R,2R)-2-phenylcyclopropyl]acetamide
CID 6954168
ethyl 2-[2-[2-(dimethylamino)ethoxy]-4-methylanilino]-4-oxofuran-3-carboxylate
CID 86708339

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-2-[[(1R,2S)-2-phenylcyclopropyl]amino]furan-3-carboxylate?
The IUPAC name of ethyl 4-oxo-2-[[(1R,2S)-2-phenylcyclopropyl]amino]furan-3-carboxylate (CID 70401985) is ethyl 4-oxo-2-[[(1R,2S)-2-phenylcyclopropyl]amino]furan-3-carboxylate.
What is the SMILES notation for ethyl 4-oxo-2-[[(1R,2S)-2-phenylcyclopropyl]amino]furan-3-carboxylate?
The canonical SMILES for ethyl 4-oxo-2-[[(1R,2S)-2-phenylcyclopropyl]amino]furan-3-carboxylate is CCOC(=O)C1=C(N[C@@H]2C[C@H]2c2ccccc2)OCC1=O.
What is the InChIKey of ethyl 4-oxo-2-[[(1R,2S)-2-phenylcyclopropyl]amino]furan-3-carboxylate?
The InChIKey is IPBVXNACNULKOS-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H17NO4/c1-2-20-16(19)14-13(18)9-21-15(14)17-12-8-11(12)10-6-4-3-5-7-10/h3-7,11-12,17H,2,8-9H2,1H3/t11-,12+/m0/s1.
What are the key properties of ethyl 4-oxo-2-[[(1R,2S)-2-phenylcyclopropyl]amino]furan-3-carboxylate?
ethyl 4-oxo-2-[[(1R,2S)-2-phenylcyclopropyl]amino]furan-3-carboxylate has a molecular weight of 287.32 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-2-[[(1R,2S)-2-phenylcyclopropyl]amino]furan-3-carboxylate is sourced from PubChem (CID 70401985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).