[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 5-(2-chloro-4-nitrophenyl)furan-2-carboxylate

C18H17ClN2O6 — CID 8568941

IUPAC[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 5-(2-chloro-4-nitrophenyl)furan-2-carboxylate
SMILESC[C@@H](NC(=O)COC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1)C1CC1
InChIInChI=1S/C18H17ClN2O6/c1-10(11-2-3-11)20-17(22)9-26-18(23)16-7-6-15(27-16)13-5-4-12(21(24)25)8-14(13)19/h4-8,10-11H,2-3,9H2,1H3,(H,20,22)/t10-/m1/s1
InChIKeyWBDJCNBSOBLGDC-SNVBAGLBSA-N
MW392.80 g/mol
LogP3.58
Rot. Bonds7

About [2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 5-(2-chloro-4-nitrophenyl)furan-2-carboxylate

[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 5-(2-chloro-4-nitrophenyl)furan-2-carboxylate (PubChem CID 8568941) has the molecular formula C18H17ClN2O6 and a molecular weight of 392.80 g/mol. Its IUPAC name is [2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 5-(2-chloro-4-nitrophenyl)furan-2-carboxylate.

Molecular Properties

Compound Name[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 5-(2-chloro-4-nitrophenyl)furan-2-carboxylate
PubChem CID8568941
Molecular FormulaC18H17ClN2O6
Molecular Weight392.80 g/mol
Exact Mass392.08
IUPAC Name[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 5-(2-chloro-4-nitrophenyl)furan-2-carboxylate
SMILESC[C@@H](NC(=O)COC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1)C1CC1
InChIInChI=1S/C18H17ClN2O6/c1-10(11-2-3-11)20-17(22)9-26-18(23)16-7-6-15(27-16)13-5-4-12(21(24)25)8-14(13)19/h4-8,10-11H,2-3,9H2,1H3,(H,20,22)/t10-/m1/s1
InChIKeyWBDJCNBSOBLGDC-SNVBAGLBSA-N
XLogP3.58
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.80
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(prop-2-ynylamino)ethyl] 5-(2-chloro-4-nitrophenyl)furan-2-carboxylate
CID 8568937
2-(2-chloro-4-nitrophenoxy)-N-[(1S)-1-cyclopropylethyl]acetamide
CID 8587870
5-(2-chloro-4-nitrophenyl)-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]furan-2-carboxamide
CID 51936855
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 9286271
5-(2-chloro-4-nitrophenyl)-N-(4-ethylphenyl)furan-2-carboxamide
CID 1307127
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 5-(2-chlorophenyl)furan-2-carboxylate
CID 29498682
5-(2-chloro-4-nitrophenyl)-N'-(4-ethylbenzoyl)furan-2-carbohydrazide
CID 9088085
5-(2-chloro-4-nitrophenyl)-N-[(1R)-1-(4-fluorophenyl)ethyl]furan-2-carboxamide
CID 9089410
N-[(1S)-1-cyclopropylethyl]-2-(2-formyl-4-nitrophenoxy)acetamide
CID 8808925
[2-(methylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691528
[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 18085097
1-[5-(2-chloro-4-nitrophenyl)furan-2-yl]propan-2-amine
CID 63085115

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 5-(2-chloro-4-nitrophenyl)furan-2-carboxylate?
The IUPAC name of [2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 5-(2-chloro-4-nitrophenyl)furan-2-carboxylate (CID 8568941) is [2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 5-(2-chloro-4-nitrophenyl)furan-2-carboxylate.
What is the SMILES notation for [2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 5-(2-chloro-4-nitrophenyl)furan-2-carboxylate?
The canonical SMILES for [2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 5-(2-chloro-4-nitrophenyl)furan-2-carboxylate is C[C@@H](NC(=O)COC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1)C1CC1.
What is the InChIKey of [2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 5-(2-chloro-4-nitrophenyl)furan-2-carboxylate?
The InChIKey is WBDJCNBSOBLGDC-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H17ClN2O6/c1-10(11-2-3-11)20-17(22)9-26-18(23)16-7-6-15(27-16)13-5-4-12(21(24)25)8-14(13)19/h4-8,10-11H,2-3,9H2,1H3,(H,20,22)/t10-/m1/s1.
What are the key properties of [2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 5-(2-chloro-4-nitrophenyl)furan-2-carboxylate?
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 5-(2-chloro-4-nitrophenyl)furan-2-carboxylate has a molecular weight of 392.80 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 5-(2-chloro-4-nitrophenyl)furan-2-carboxylate is sourced from PubChem (CID 8568941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).