[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate

C19H24N4O6 — CID 7753846

IUPAC[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
SMILESC=CCNC(=O)NC(=O)COC(=O)c1ccc(N2CCC[C@H](C)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H24N4O6/c1-3-8-20-19(26)21-17(24)12-29-18(25)14-6-7-15(16(10-14)23(27)28)22-9-4-5-13(2)11-22/h3,6-7,10,13H,1,4-5,8-9,11-12H2,2H3,(H2,20,21,24,26)/t13-/m0/s1
InChIKeyZJTSNCFEYGTZFL-ZDUSSCGKSA-N
MW404.42 g/mol
LogP2.00
Rot. Bonds7

About [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate

[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate (PubChem CID 7753846) has the molecular formula C19H24N4O6 and a molecular weight of 404.42 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
PubChem CID7753846
Molecular FormulaC19H24N4O6
Molecular Weight404.42 g/mol
Exact Mass404.17
IUPAC Name[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
SMILESC=CCNC(=O)NC(=O)COC(=O)c1ccc(N2CCC[C@H](C)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H24N4O6/c1-3-8-20-19(26)21-17(24)12-29-18(25)14-6-7-15(16(10-14)23(27)28)22-9-4-5-13(2)11-22/h3,6-7,10,13H,1,4-5,8-9,11-12H2,2H3,(H2,20,21,24,26)/t13-/m0/s1
InChIKeyZJTSNCFEYGTZFL-ZDUSSCGKSA-N
XLogP2.00
TPSA130.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

[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-(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-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 9483775
[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-(2-methylanilino)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 42962947
(2-oxo-2-piperidin-1-ylethyl) 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7376617
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 42962946
[2-(2,5-dichloroanilino)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 4638659
[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 23876142

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate?
The IUPAC name of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate (CID 7753846) is [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate is C=CCNC(=O)NC(=O)COC(=O)c1ccc(N2CCC[C@H](C)C2)c([N+](=O)[O-])c1.
What is the InChIKey of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate?
The InChIKey is ZJTSNCFEYGTZFL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H24N4O6/c1-3-8-20-19(26)21-17(24)12-29-18(25)14-6-7-15(16(10-14)23(27)28)22-9-4-5-13(2)11-22/h3,6-7,10,13H,1,4-5,8-9,11-12H2,2H3,(H2,20,21,24,26)/t13-/m0/s1.
What are the key properties of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate?
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate has a molecular weight of 404.42 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate is sourced from PubChem (CID 7753846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).