[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate

C21H25N3O6 — CID 9483786

IUPAC[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
SMILESC[C@H]1CCCN(c2ccc(C(=O)OCC(=O)N[C@@H](C)c3ccco3)cc2[N+](=O)[O-])C1
InChIInChI=1S/C21H25N3O6/c1-14-5-3-9-23(12-14)17-8-7-16(11-18(17)24(27)28)21(26)30-13-20(25)22-15(2)19-6-4-10-29-19/h4,6-8,10-11,14-15H,3,5,9,12-13H2,1-2H3,(H,22,25)/t14-,15-/m0/s1
InChIKeyRDPQJAGBUBTFKF-GJZGRUSLSA-N
MW415.45 g/mol
LogP3.46
Rot. Bonds7

About [2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate

[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate (PubChem CID 9483786) has the molecular formula C21H25N3O6 and a molecular weight of 415.45 g/mol. Its IUPAC name is [2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
PubChem CID9483786
Molecular FormulaC21H25N3O6
Molecular Weight415.45 g/mol
Exact Mass415.17
IUPAC Name[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
SMILESC[C@H]1CCCN(c2ccc(C(=O)OCC(=O)N[C@@H](C)c3ccco3)cc2[N+](=O)[O-])C1
InChIInChI=1S/C21H25N3O6/c1-14-5-3-9-23(12-14)17-8-7-16(11-18(17)24(27)28)21(26)30-13-20(25)22-15(2)19-6-4-10-29-19/h4,6-8,10-11,14-15H,3,5,9,12-13H2,1-2H3,(H,22,25)/t14-,15-/m0/s1
InChIKeyRDPQJAGBUBTFKF-GJZGRUSLSA-N
XLogP3.46
TPSA114.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(tert-butylamino)-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7998698
[2-(3-methylbutylamino)-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7376574
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 8854291
[2-(2-methylanilino)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 42962947
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 9483775
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 8854262
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 11914789
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 8854679
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7379234
(2-oxo-2-piperidin-1-ylethyl) 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7376617
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7378914
[2-(2,5-dichloroanilino)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 4638659

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate?
The IUPAC name of [2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate (CID 9483786) is [2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate.
What is the SMILES notation for [2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate?
The canonical SMILES for [2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate is C[C@H]1CCCN(c2ccc(C(=O)OCC(=O)N[C@@H](C)c3ccco3)cc2[N+](=O)[O-])C1.
What is the InChIKey of [2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate?
The InChIKey is RDPQJAGBUBTFKF-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H25N3O6/c1-14-5-3-9-23(12-14)17-8-7-16(11-18(17)24(27)28)21(26)30-13-20(25)22-15(2)19-6-4-10-29-19/h4,6-8,10-11,14-15H,3,5,9,12-13H2,1-2H3,(H,22,25)/t14-,15-/m0/s1.
What are the key properties of [2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate?
[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate has a molecular weight of 415.45 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate is sourced from PubChem (CID 9483786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).