[(3S)-3-cyano-4-imino-2-oxopentyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate

C19H22N4O5 — CID 7753820

IUPAC[(3S)-3-cyano-4-imino-2-oxopentyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
SMILES[H]/N=C(\C)[C@@H](C#N)C(=O)COC(=O)c1ccc(N2CCC[C@@H](C)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H22N4O5/c1-12-4-3-7-22(10-12)16-6-5-14(8-17(16)23(26)27)19(25)28-11-18(24)15(9-20)13(2)21/h5-6,8,12,15,21H,3-4,7,10-11H2,1-2H3/b21-13+/t12-,15-/m1/s1
InChIKeyQRSCDVCCWBZRBZ-WGVQBJKHSA-N
MW386.41 g/mol
LogP2.74
Rot. Bonds7

About [(3S)-3-cyano-4-imino-2-oxopentyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate

[(3S)-3-cyano-4-imino-2-oxopentyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate (PubChem CID 7753820) has the molecular formula C19H22N4O5 and a molecular weight of 386.41 g/mol. Its IUPAC name is [(3S)-3-cyano-4-imino-2-oxopentyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate.

Molecular Properties

Compound Name[(3S)-3-cyano-4-imino-2-oxopentyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
PubChem CID7753820
Molecular FormulaC19H22N4O5
Molecular Weight386.41 g/mol
Exact Mass386.16
IUPAC Name[(3S)-3-cyano-4-imino-2-oxopentyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
SMILES[H]/N=C(\C)[C@@H](C#N)C(=O)COC(=O)c1ccc(N2CCC[C@@H](C)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H22N4O5/c1-12-4-3-7-22(10-12)16-6-5-14(8-17(16)23(26)27)19(25)28-11-18(24)15(9-20)13(2)21/h5-6,8,12,15,21H,3-4,7,10-11H2,1-2H3/b21-13+/t12-,15-/m1/s1
InChIKeyQRSCDVCCWBZRBZ-WGVQBJKHSA-N
XLogP2.74
TPSA137.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

3-cyanopropyl 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 43016206
(2-oxo-2-piperidin-1-ylethyl) 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7376617
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 41124307
[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 9483769
[2-(tert-butylamino)-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7998698
[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 23876142
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 42976012
[2-(3-methylbutylamino)-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7376574
[2-(1-adamantyl)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 3281012
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 8854291
[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

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-cyano-4-imino-2-oxopentyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate?
The IUPAC name of [(3S)-3-cyano-4-imino-2-oxopentyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate (CID 7753820) is [(3S)-3-cyano-4-imino-2-oxopentyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate.
What is the SMILES notation for [(3S)-3-cyano-4-imino-2-oxopentyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate?
The canonical SMILES for [(3S)-3-cyano-4-imino-2-oxopentyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate is [H]/N=C(\C)[C@@H](C#N)C(=O)COC(=O)c1ccc(N2CCC[C@@H](C)C2)c([N+](=O)[O-])c1.
What is the InChIKey of [(3S)-3-cyano-4-imino-2-oxopentyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate?
The InChIKey is QRSCDVCCWBZRBZ-WGVQBJKHSA-N. The full InChI is InChI=1S/C19H22N4O5/c1-12-4-3-7-22(10-12)16-6-5-14(8-17(16)23(26)27)19(25)28-11-18(24)15(9-20)13(2)21/h5-6,8,12,15,21H,3-4,7,10-11H2,1-2H3/b21-13+/t12-,15-/m1/s1.
What are the key properties of [(3S)-3-cyano-4-imino-2-oxopentyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate?
[(3S)-3-cyano-4-imino-2-oxopentyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate has a molecular weight of 386.41 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-cyano-4-imino-2-oxopentyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate is sourced from PubChem (CID 7753820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).