[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate

C16H19N3O7 — CID 2475790

IUPAC[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
SMILESCOc1ccc(C(=O)OCC(=O)NC(=O)NC2CCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O7/c1-25-13-7-6-10(8-12(13)19(23)24)15(21)26-9-14(20)18-16(22)17-11-4-2-3-5-11/h6-8,11H,2-5,9H2,1H3,(H2,17,18,20,22)
InChIKeyCOBZKLJRCSIUPC-UHFFFAOYSA-N
MW365.34 g/mol
LogP1.53
Rot. Bonds6

About [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate

[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate (PubChem CID 2475790) has the molecular formula C16H19N3O7 and a molecular weight of 365.34 g/mol. Its IUPAC name is [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
PubChem CID2475790
Molecular FormulaC16H19N3O7
Molecular Weight365.34 g/mol
Exact Mass365.12
IUPAC Name[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
SMILESCOc1ccc(C(=O)OCC(=O)NC(=O)NC2CCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O7/c1-25-13-7-6-10(8-12(13)19(23)24)15(21)26-9-14(20)18-16(22)17-11-4-2-3-5-11/h6-8,11H,2-5,9H2,1H3,(H2,17,18,20,22)
InChIKeyCOBZKLJRCSIUPC-UHFFFAOYSA-N
XLogP1.53
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 51.53
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-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7558614
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501182
[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-(cyclopentylcarbamoylamino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 7213773
[2-(cyclopropylamino)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9390119
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-methoxy-3-nitrobenzoate
CID 2631007
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 8013227
N-cyclohexyl-4-methoxy-3-nitrobenzamide
CID 711599
[2-[2-[[2-(4-methoxy-3-nitrobenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 16796657
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 8854262
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 46791055

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate?
The IUPAC name of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate (CID 2475790) is [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate.
What is the SMILES notation for [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate?
The canonical SMILES for [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate is COc1ccc(C(=O)OCC(=O)NC(=O)NC2CCCC2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate?
The InChIKey is COBZKLJRCSIUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O7/c1-25-13-7-6-10(8-12(13)19(23)24)15(21)26-9-14(20)18-16(22)17-11-4-2-3-5-11/h6-8,11H,2-5,9H2,1H3,(H2,17,18,20,22).
What are the key properties of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate?
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate has a molecular weight of 365.34 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate is sourced from PubChem (CID 2475790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).