[[1-(1-bromopiperidin-4-yl)-2-methoxy-2-oxoethyl]amino] benzoate

C15H19BrN2O4 — CID 123912811

IUPAC[[1-(1-bromopiperidin-4-yl)-2-methoxy-2-oxoethyl]amino] benzoate
SMILESCOC(=O)C(NOC(=O)c1ccccc1)C1CCN(Br)CC1
InChIInChI=1S/C15H19BrN2O4/c1-21-15(20)13(11-7-9-18(16)10-8-11)17-22-14(19)12-5-3-2-4-6-12/h2-6,11,13,17H,7-10H2,1H3
InChIKeyVVERYRKEZNKIMC-UHFFFAOYSA-N
MW371.23 g/mol
LogP1.91
Rot. Bonds5

About [[1-(1-bromopiperidin-4-yl)-2-methoxy-2-oxoethyl]amino] benzoate

[[1-(1-bromopiperidin-4-yl)-2-methoxy-2-oxoethyl]amino] benzoate (PubChem CID 123912811) has the molecular formula C15H19BrN2O4 and a molecular weight of 371.23 g/mol. Its IUPAC name is [[1-(1-bromopiperidin-4-yl)-2-methoxy-2-oxoethyl]amino] benzoate.

Molecular Properties

Compound Name[[1-(1-bromopiperidin-4-yl)-2-methoxy-2-oxoethyl]amino] benzoate
PubChem CID123912811
Molecular FormulaC15H19BrN2O4
Molecular Weight371.23 g/mol
Exact Mass370.05
IUPAC Name[[1-(1-bromopiperidin-4-yl)-2-methoxy-2-oxoethyl]amino] benzoate
SMILESCOC(=O)C(NOC(=O)c1ccccc1)C1CCN(Br)CC1
InChIInChI=1S/C15H19BrN2O4/c1-21-15(20)13(11-7-9-18(16)10-8-11)17-22-14(19)12-5-3-2-4-6-12/h2-6,11,13,17H,7-10H2,1H3
InChIKeyVVERYRKEZNKIMC-UHFFFAOYSA-N
XLogP1.91
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.23
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(benzylamino)-2-cyclopropylacetate
CID 61310357
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methyl 2-cyclopropyl-2-phenylacetate
CID 82075532
[(1-acetylazetidine-2-carbonyl)amino] benzoate
CID 59254330
[[1-cyclohexyl-2-[4-(4-nitrophenyl)phenyl]-2-oxoethyl]amino] benzoate
CID 118054120
methyl 2-cyclopropyl-2-(2,3-dihydro-1H-inden-2-ylamino)acetate
CID 104693831
methyl 2-anilino-2-(oxan-4-yl)acetate
CID 62386905
[(2-methoxy-2-oxoacetyl)amino] benzoate
CID 152508358
CID 157228504
CID 157228504
methyl benzoate;hydrate
CID 141218240
methyl 2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-cyclopropylacetate
CID 113369502
propan-2-yl 4-benzoyloxypiperidine-1-carboxylate
CID 143813196

Frequently Asked Questions

What is the IUPAC name of [[1-(1-bromopiperidin-4-yl)-2-methoxy-2-oxoethyl]amino] benzoate?
The IUPAC name of [[1-(1-bromopiperidin-4-yl)-2-methoxy-2-oxoethyl]amino] benzoate (CID 123912811) is [[1-(1-bromopiperidin-4-yl)-2-methoxy-2-oxoethyl]amino] benzoate.
What is the SMILES notation for [[1-(1-bromopiperidin-4-yl)-2-methoxy-2-oxoethyl]amino] benzoate?
The canonical SMILES for [[1-(1-bromopiperidin-4-yl)-2-methoxy-2-oxoethyl]amino] benzoate is COC(=O)C(NOC(=O)c1ccccc1)C1CCN(Br)CC1.
What is the InChIKey of [[1-(1-bromopiperidin-4-yl)-2-methoxy-2-oxoethyl]amino] benzoate?
The InChIKey is VVERYRKEZNKIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O4/c1-21-15(20)13(11-7-9-18(16)10-8-11)17-22-14(19)12-5-3-2-4-6-12/h2-6,11,13,17H,7-10H2,1H3.
What are the key properties of [[1-(1-bromopiperidin-4-yl)-2-methoxy-2-oxoethyl]amino] benzoate?
[[1-(1-bromopiperidin-4-yl)-2-methoxy-2-oxoethyl]amino] benzoate has a molecular weight of 371.23 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-(1-bromopiperidin-4-yl)-2-methoxy-2-oxoethyl]amino] benzoate is sourced from PubChem (CID 123912811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).