[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate

C19H24N4O6 — CID 8854262

IUPAC[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
SMILESC[C@@H]1CCCN(c2ccc(C(=O)OCC(=O)NC(=O)NC3CC3)cc2[N+](=O)[O-])C1
InChIInChI=1S/C19H24N4O6/c1-12-3-2-8-22(10-12)15-7-4-13(9-16(15)23(27)28)18(25)29-11-17(24)21-19(26)20-14-5-6-14/h4,7,9,12,14H,2-3,5-6,8,10-11H2,1H3,(H2,20,21,24,26)/t12-/m1/s1
InChIKeyOEUZKFWMZXCWRD-GFCCVEGCSA-N
MW404.42 g/mol
LogP1.98
Rot. Bonds6

About [2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate

[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate (PubChem CID 8854262) has the molecular formula C19H24N4O6 and a molecular weight of 404.42 g/mol. Its IUPAC name is [2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
PubChem CID8854262
Molecular FormulaC19H24N4O6
Molecular Weight404.42 g/mol
Exact Mass404.17
IUPAC Name[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
SMILESC[C@@H]1CCCN(c2ccc(C(=O)OCC(=O)NC(=O)NC3CC3)cc2[N+](=O)[O-])C1
InChIInChI=1S/C19H24N4O6/c1-12-3-2-8-22(10-12)15-7-4-13(9-16(15)23(27)28)18(25)29-11-17(24)21-19(26)20-14-5-6-14/h4,7,9,12,14H,2-3,5-6,8,10-11H2,1H3,(H2,20,21,24,26)/t12-/m1/s1
InChIKeyOEUZKFWMZXCWRD-GFCCVEGCSA-N
XLogP1.98
TPSA130.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 51.98
H-Bond Donors ≤ 52
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-butylcarbamoylamino)-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 8854291
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7753846
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7782149
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7781975
[2-(tert-butylamino)-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7998698
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 11914789
(2-oxo-2-piperidin-1-ylethyl) 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7376617
[2-(3-methylbutylamino)-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7376574
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 9483775
[2-(2-methylanilino)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 42962947
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 8854679
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 42962946

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate?
The IUPAC name of [2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate (CID 8854262) is [2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate.
What is the SMILES notation for [2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate?
The canonical SMILES for [2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate is C[C@@H]1CCCN(c2ccc(C(=O)OCC(=O)NC(=O)NC3CC3)cc2[N+](=O)[O-])C1.
What is the InChIKey of [2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate?
The InChIKey is OEUZKFWMZXCWRD-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H24N4O6/c1-12-3-2-8-22(10-12)15-7-4-13(9-16(15)23(27)28)18(25)29-11-17(24)21-19(26)20-14-5-6-14/h4,7,9,12,14H,2-3,5-6,8,10-11H2,1H3,(H2,20,21,24,26)/t12-/m1/s1.
What are the key properties of [2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate?
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate has a molecular weight of 404.42 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate is sourced from PubChem (CID 8854262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).